GENERAL INFO

Title: 000268656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO2S
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: -1064.98630975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4974 3.9200 -1.9700 4.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9403 -108.9313 -102.2580 -4.7583 -1.2461 9.7280

JOB |

Energies

Energy Value Units
SCF Done: -1064.98630393 Eh
Zero-point correction 0.179081 Eh
Thermal correction to Energy 0.193852 Eh
Thermal correction to Enthalpy 0.194797 Eh
Thermal correction to Gibbs Free Energy 0.136073 Eh
Sum of electronic and zero-point Energies -1064.807223 Eh
Sum of electronic and thermal Energies -1064.792451 Eh
Sum of electronic and thermal Enthalpies -1064.791507 Eh
Sum of electronic and thermal Free Energies -1064.850230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3187 -3.8295 -2.1743 4.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6275 -109.9871 -103.3263 1.8885 4.3721 -10.3051

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