GENERAL INFO

Title: 000115309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -893.358397914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1689 2.4688 0.1467 3.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8538 -64.9841 -74.5984 5.7641 -0.0235 0.4204

JOB |

Energies

Energy Value Units
SCF Done: -893.358393722 Eh
Zero-point correction 0.113767 Eh
Thermal correction to Energy 0.123989 Eh
Thermal correction to Enthalpy 0.124933 Eh
Thermal correction to Gibbs Free Energy 0.077106 Eh
Sum of electronic and zero-point Energies -893.244627 Eh
Sum of electronic and thermal Energies -893.234405 Eh
Sum of electronic and thermal Enthalpies -893.233460 Eh
Sum of electronic and thermal Free Energies -893.281287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2696 -2.3810 0.0018 3.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4458 -63.4850 -74.6221 5.0083 0.0104 -0.0076

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