GENERAL INFO

Title: 000074296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -1066.01912076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2115 6.9942 1.7359 7.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5925 -110.7011 -95.0301 7.0432 5.3404 -2.8428

JOB |

Energies

Energy Value Units
SCF Done: -1066.01914146 Eh
Zero-point correction 0.200352 Eh
Thermal correction to Energy 0.215067 Eh
Thermal correction to Enthalpy 0.216011 Eh
Thermal correction to Gibbs Free Energy 0.156280 Eh
Sum of electronic and zero-point Energies -1065.818790 Eh
Sum of electronic and thermal Energies -1065.804075 Eh
Sum of electronic and thermal Enthalpies -1065.803131 Eh
Sum of electronic and thermal Free Energies -1065.862861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0545 6.9806 -1.8007 7.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2278 -108.6196 -95.1252 -6.1868 5.2207 2.7811

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