GENERAL INFO

Title: 000005703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 2 O 1 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: -1043.93681090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1505 0.5258 0.0806 1.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3337 -100.8059 -104.2626 -7.6674 -0.6503 0.3843

JOB |

Energies

Energy Value Units
SCF Done: -1043.93681213 Eh
Zero-point correction 0.171790 Eh
Thermal correction to Energy 0.184143 Eh
Thermal correction to Enthalpy 0.185087 Eh
Thermal correction to Gibbs Free Energy 0.131665 Eh
Sum of electronic and zero-point Energies -1043.765022 Eh
Sum of electronic and thermal Energies -1043.752669 Eh
Sum of electronic and thermal Enthalpies -1043.751725 Eh
Sum of electronic and thermal Free Energies -1043.805147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1551 -0.5222 0.0009 1.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5090 -100.7389 -104.3073 -8.0488 0.0002 0.0037

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