GENERAL INFO

Title: 000083634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 3 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: -1141.18191822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8470 3.8591 -0.5844 5.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7385 -118.5391 -95.1081 -7.1411 5.0131 -7.4758

JOB |

Energies

Energy Value Units
SCF Done: -1141.18192957 Eh
Zero-point correction 0.204047 Eh
Thermal correction to Energy 0.220387 Eh
Thermal correction to Enthalpy 0.221331 Eh
Thermal correction to Gibbs Free Energy 0.157216 Eh
Sum of electronic and zero-point Energies -1140.977883 Eh
Sum of electronic and thermal Energies -1140.961542 Eh
Sum of electronic and thermal Enthalpies -1140.960598 Eh
Sum of electronic and thermal Free Energies -1141.024714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9171 2.0662 -3.2285 5.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7315 -93.4600 -119.6774 7.1303 -3.9604 3.6904

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