GENERAL INFO

Title: 000081794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52773
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: -1141.18197882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6727 1.2105 1.5657 2.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4211 -111.7068 -103.0591 -2.5965 -8.3281 2.9774

JOB |

Energies

Energy Value Units
SCF Done: -1141.18194698 Eh
Zero-point correction 0.201744 Eh
Thermal correction to Energy 0.218312 Eh
Thermal correction to Enthalpy 0.219256 Eh
Thermal correction to Gibbs Free Energy 0.153562 Eh
Sum of electronic and zero-point Energies -1140.980203 Eh
Sum of electronic and thermal Energies -1140.963635 Eh
Sum of electronic and thermal Enthalpies -1140.962691 Eh
Sum of electronic and thermal Free Energies -1141.028385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6368 -1.9982 -0.2073 2.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6754 -104.6767 -109.9419 9.2221 -0.0476 4.7315

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