GENERAL INFO

Title: 000138002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70555
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: -949.646965997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5516 -1.5955 -0.0347 3.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4490 -78.5835 -83.6044 9.7197 0.9148 0.0921

JOB |

Energies

Energy Value Units
SCF Done: -949.646965848 Eh
Zero-point correction 0.140500 Eh
Thermal correction to Energy 0.152927 Eh
Thermal correction to Enthalpy 0.153871 Eh
Thermal correction to Gibbs Free Energy 0.099178 Eh
Sum of electronic and zero-point Energies -949.506466 Eh
Sum of electronic and thermal Energies -949.494039 Eh
Sum of electronic and thermal Enthalpies -949.493095 Eh
Sum of electronic and thermal Free Energies -949.547787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5460 -1.6049 0.0000 3.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5163 -78.6355 -83.5839 -10.2565 -0.0023 -0.0114

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