GENERAL INFO

Title: 000006640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 3 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: -972.918145531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3005 0.1483 -1.3633 5.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2494 -84.1146 -89.6990 -0.9666 -9.3897 0.5608

JOB |

Energies

Energy Value Units
SCF Done: -972.918152700 Eh
Zero-point correction 0.191374 Eh
Thermal correction to Energy 0.205805 Eh
Thermal correction to Enthalpy 0.206750 Eh
Thermal correction to Gibbs Free Energy 0.149242 Eh
Sum of electronic and zero-point Energies -972.726778 Eh
Sum of electronic and thermal Energies -972.712347 Eh
Sum of electronic and thermal Enthalpies -972.711403 Eh
Sum of electronic and thermal Free Energies -972.768911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2768 0.1933 1.4467 5.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8752 -84.0255 -90.1048 1.2866 -9.1239 -0.5113

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