GENERAL INFO

Title: 000065602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1057.11632989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8601 1.0623 0.1047 1.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2893 -113.3676 -108.7252 -6.0366 7.1294 1.6888

JOB |

Energies

Energy Value Units
SCF Done: -1057.11632261 Eh
Zero-point correction 0.332038 Eh
Thermal correction to Energy 0.351482 Eh
Thermal correction to Enthalpy 0.352426 Eh
Thermal correction to Gibbs Free Energy 0.279562 Eh
Sum of electronic and zero-point Energies -1056.784285 Eh
Sum of electronic and thermal Energies -1056.764841 Eh
Sum of electronic and thermal Enthalpies -1056.763896 Eh
Sum of electronic and thermal Free Energies -1056.836761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8819 0.0776 -1.0465 1.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5220 -108.7364 -113.5976 7.3925 5.8253 -1.7589

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