GENERAL INFO

Title: 000075045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 1 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: -835.232961603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5646 1.8941 0.3494 2.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1130 -62.6179 -71.8619 -6.6896 -1.1772 1.7548

JOB |

Energies

Energy Value Units
SCF Done: -835.232943764 Eh
Zero-point correction 0.108224 Eh
Thermal correction to Energy 0.117928 Eh
Thermal correction to Enthalpy 0.118872 Eh
Thermal correction to Gibbs Free Energy 0.071121 Eh
Sum of electronic and zero-point Energies -835.124719 Eh
Sum of electronic and thermal Energies -835.115016 Eh
Sum of electronic and thermal Enthalpies -835.114072 Eh
Sum of electronic and thermal Free Energies -835.161823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5222 1.9380 -0.0027 2.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3367 -62.5409 -72.1832 -8.5131 -0.0126 0.0013

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