GENERAL INFO

Title: 000137577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -783.520834080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8609 0.8321 -0.0878 1.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6876 -64.4580 -71.4808 -5.8847 -1.7244 0.5203

JOB |

Energies

Energy Value Units
SCF Done: -783.520830417 Eh
Zero-point correction 0.158557 Eh
Thermal correction to Energy 0.168937 Eh
Thermal correction to Enthalpy 0.169882 Eh
Thermal correction to Gibbs Free Energy 0.122437 Eh
Sum of electronic and zero-point Energies -783.362273 Eh
Sum of electronic and thermal Energies -783.351893 Eh
Sum of electronic and thermal Enthalpies -783.350949 Eh
Sum of electronic and thermal Free Energies -783.398393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9030 0.7910 0.0131 1.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8057 -63.4777 -71.6144 -6.2033 -0.0045 -0.0176

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