GENERAL INFO

Title: /OPTFREQ C2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1085
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 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3240.51974548 Eh

Spin

S^2

S**2 before annihilation = 1.0245

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3227 -0.2641 2.5521 5.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-397.6187 -413.4570 -421.2230 -8.0654 23.2869 -2.2167

JOB |

Energies

Energy Value Units
SCF Done: -3240.51974548 Eh
Zero-point correction 0.584918 Eh
Thermal correction to Energy 0.620013 Eh
Thermal correction to Enthalpy 0.620957 Eh
Thermal correction to Gibbs Free Energy 0.526130 Eh
Sum of electronic and zero-point Energies -3239.934828 Eh
Sum of electronic and thermal Energies -3239.899732 Eh
Sum of electronic and thermal Enthalpies -3239.898788 Eh
Sum of electronic and thermal Free Energies -3239.993616 Eh

Spin

S^2

S**2 before annihilation = 1.0245

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5522 -0.2489 2.5612 5.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.1002 -413.5419 -421.5339 -8.0382 23.3546 -2.0816

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