GENERAL INFO

Title: /OPTFREQ C3P
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1082
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 69 H 13 N 1 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3240.50181365 Eh

Spin

S^2

S**2 before annihilation = 2.0392

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6211 -0.2117 1.9635 4.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.7903 -414.9387 -417.8807 2.1126 -23.7654 -0.4609

JOB |

Energies

Energy Value Units
SCF Done: -3240.50181365 Eh
Zero-point correction 0.584671 Eh
Thermal correction to Energy 0.619766 Eh
Thermal correction to Enthalpy 0.620711 Eh
Thermal correction to Gibbs Free Energy 0.524315 Eh
Sum of electronic and zero-point Energies -3239.917142 Eh
Sum of electronic and thermal Energies -3239.882047 Eh
Sum of electronic and thermal Enthalpies -3239.881103 Eh
Sum of electronic and thermal Free Energies -3239.977499 Eh

Spin

S^2

S**2 before annihilation = 2.0392

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6364 -0.2118 1.8369 4.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.0330 -415.3753 -417.9463 2.1171 -23.7796 -0.4608

Report data Creative Commons License
This HTML file Creative Commons License