GENERAL INFO

Title: 000096109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -873.446009010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4523 -0.8260 -0.7212 6.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3899 -66.6347 -72.9700 -8.0715 -0.8142 1.5886

JOB |

Energies

Energy Value Units
SCF Done: -873.446027738 Eh
Zero-point correction 0.128489 Eh
Thermal correction to Energy 0.138834 Eh
Thermal correction to Enthalpy 0.139779 Eh
Thermal correction to Gibbs Free Energy 0.091561 Eh
Sum of electronic and zero-point Energies -873.317539 Eh
Sum of electronic and thermal Energies -873.307193 Eh
Sum of electronic and thermal Enthalpies -873.306249 Eh
Sum of electronic and thermal Free Energies -873.354467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4671 1.0029 0.0044 6.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1369 -65.9647 -73.2829 -8.0594 -0.0152 0.0145

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