GENERAL INFO

Title: 000010629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7485
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: -781.140872509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9492 1.2982 0.0001 2.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3452 -56.7667 -70.4669 0.9549 -0.0005 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -781.140902073 Eh
Zero-point correction 0.115067 Eh
Thermal correction to Energy 0.123334 Eh
Thermal correction to Enthalpy 0.124278 Eh
Thermal correction to Gibbs Free Energy 0.081891 Eh
Sum of electronic and zero-point Energies -781.025836 Eh
Sum of electronic and thermal Energies -781.017568 Eh
Sum of electronic and thermal Enthalpies -781.016624 Eh
Sum of electronic and thermal Free Energies -781.059011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1139 1.0086 -0.0001 2.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2207 -56.7972 -70.4673 -2.2434 -0.0006 0.0002

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