GENERAL INFO

Title: 000095072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -1063.75016839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4242 -1.8051 -0.0007 5.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2002 -92.1566 -102.5849 12.8807 0.0051 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1063.75018283 Eh
Zero-point correction 0.159841 Eh
Thermal correction to Energy 0.171845 Eh
Thermal correction to Enthalpy 0.172789 Eh
Thermal correction to Gibbs Free Energy 0.120933 Eh
Sum of electronic and zero-point Energies -1063.590342 Eh
Sum of electronic and thermal Energies -1063.578338 Eh
Sum of electronic and thermal Enthalpies -1063.577394 Eh
Sum of electronic and thermal Free Energies -1063.629250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5233 1.4738 0.0007 5.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3107 -91.0694 -102.5855 -12.7322 -0.0045 -0.0026

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