GENERAL INFO

Title: 000077486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -822.782154547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1563 -2.6142 0.8931 2.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4397 -79.5863 -74.8364 -10.2251 6.1300 0.8745

JOB |

Energies

Energy Value Units
SCF Done: -822.782137294 Eh
Zero-point correction 0.187376 Eh
Thermal correction to Energy 0.198859 Eh
Thermal correction to Enthalpy 0.199803 Eh
Thermal correction to Gibbs Free Energy 0.146833 Eh
Sum of electronic and zero-point Energies -822.594762 Eh
Sum of electronic and thermal Energies -822.583278 Eh
Sum of electronic and thermal Enthalpies -822.582334 Eh
Sum of electronic and thermal Free Energies -822.635304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8168 -1.3563 1.9564 2.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2437 -70.2352 -76.0012 8.7083 -6.6316 -1.3046

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