GENERAL INFO

Title: 000019457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -971.715621978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7490 7.3047 0.0620 8.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1296 -79.8338 -93.7073 19.2944 0.1509 0.1570

JOB |

Energies

Energy Value Units
SCF Done: -971.715620294 Eh
Zero-point correction 0.169029 Eh
Thermal correction to Energy 0.181813 Eh
Thermal correction to Enthalpy 0.182757 Eh
Thermal correction to Gibbs Free Energy 0.129021 Eh
Sum of electronic and zero-point Energies -971.546591 Eh
Sum of electronic and thermal Energies -971.533808 Eh
Sum of electronic and thermal Enthalpies -971.532863 Eh
Sum of electronic and thermal Free Energies -971.586599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6888 7.3437 -0.0204 8.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7803 -80.4259 -93.7088 -16.2089 0.0214 -0.0537

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