GENERAL INFO

Title: 000155625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -934.588112750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0994 -0.2309 0.0001 1.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4268 -84.9308 -94.7238 5.6368 0.0006 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -934.588121721 Eh
Zero-point correction 0.161832 Eh
Thermal correction to Energy 0.172478 Eh
Thermal correction to Enthalpy 0.173422 Eh
Thermal correction to Gibbs Free Energy 0.125581 Eh
Sum of electronic and zero-point Energies -934.426289 Eh
Sum of electronic and thermal Energies -934.415644 Eh
Sum of electronic and thermal Enthalpies -934.414700 Eh
Sum of electronic and thermal Free Energies -934.462541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0866 0.2858 0.0001 1.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0295 -84.4125 -94.7237 6.4958 -0.0004 -0.0005

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