GENERAL INFO

Title: /OPTFREQ C2P
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1084
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: -3240.51908980 Eh

Spin

S^2

S**2 before annihilation = 2.0511

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9211 -0.4325 2.3218 4.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-401.6173 -414.1837 -420.1764 -6.7524 23.6383 -1.5004

JOB |

Energies

Energy Value Units
SCF Done: -3240.51908980 Eh
Zero-point correction 0.585462 Eh
Thermal correction to Energy 0.620468 Eh
Thermal correction to Enthalpy 0.621413 Eh
Thermal correction to Gibbs Free Energy 0.525741 Eh
Sum of electronic and zero-point Energies -3239.933628 Eh
Sum of electronic and thermal Energies -3239.898621 Eh
Sum of electronic and thermal Enthalpies -3239.897677 Eh
Sum of electronic and thermal Free Energies -3239.993349 Eh

Spin

S^2

S**2 before annihilation = 2.0511

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2642 -0.2775 2.5377 4.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-397.8071 -413.4408 -421.1603 -8.0724 23.2331 -2.2544

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