GENERAL INFO

Title: 000291535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO3S
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: -1139.92969479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3974 -3.9864 -0.2343 5.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4182 -108.3592 -105.2915 -6.3931 -1.0106 -1.5118

JOB |

Energies

Energy Value Units
SCF Done: -1139.92968576 Eh
Zero-point correction 0.180491 Eh
Thermal correction to Energy 0.196041 Eh
Thermal correction to Enthalpy 0.196985 Eh
Thermal correction to Gibbs Free Energy 0.134726 Eh
Sum of electronic and zero-point Energies -1139.749195 Eh
Sum of electronic and thermal Energies -1139.733645 Eh
Sum of electronic and thermal Enthalpies -1139.732701 Eh
Sum of electronic and thermal Free Energies -1139.794960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3871 -3.9749 -0.4853 5.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9436 -107.1021 -105.4713 -6.6650 -1.5157 -1.5206

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