GENERAL INFO

Title: 000019217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -781.148230922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9971 0.3673 -0.0001 2.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6068 -60.2600 -70.5172 0.0880 -0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -781.148219074 Eh
Zero-point correction 0.115568 Eh
Thermal correction to Energy 0.123470 Eh
Thermal correction to Enthalpy 0.124414 Eh
Thermal correction to Gibbs Free Energy 0.082948 Eh
Sum of electronic and zero-point Energies -781.032651 Eh
Sum of electronic and thermal Energies -781.024749 Eh
Sum of electronic and thermal Enthalpies -781.023805 Eh
Sum of electronic and thermal Free Energies -781.065271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0299 0.0633 0.0001 2.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9946 -59.9144 -70.5165 1.6400 0.0006 0.0003

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