GENERAL INFO

Title: 000137833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 2 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: -949.645444474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4894 -3.4434 0.4344 4.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3651 -81.7033 -83.5971 -5.3065 0.2561 -0.0631

JOB |

Energies

Energy Value Units
SCF Done: -949.645433646 Eh
Zero-point correction 0.140458 Eh
Thermal correction to Energy 0.152900 Eh
Thermal correction to Enthalpy 0.153845 Eh
Thermal correction to Gibbs Free Energy 0.099051 Eh
Sum of electronic and zero-point Energies -949.504976 Eh
Sum of electronic and thermal Energies -949.492533 Eh
Sum of electronic and thermal Enthalpies -949.491589 Eh
Sum of electronic and thermal Free Energies -949.546382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8815 3.0256 0.0055 4.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8467 -79.5641 -83.6043 -3.6772 0.0007 -0.0278

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