GENERAL INFO

Title: 000065044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 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: -1024.05722545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1691 0.6831 -0.0009 7.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4661 -95.5808 -106.4499 -18.2719 -0.0026 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1024.05722200 Eh
Zero-point correction 0.183211 Eh
Thermal correction to Energy 0.196082 Eh
Thermal correction to Enthalpy 0.197026 Eh
Thermal correction to Gibbs Free Energy 0.143899 Eh
Sum of electronic and zero-point Energies -1023.874011 Eh
Sum of electronic and thermal Energies -1023.861140 Eh
Sum of electronic and thermal Enthalpies -1023.860196 Eh
Sum of electronic and thermal Free Energies -1023.913323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1612 0.7604 -0.0009 7.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7500 -95.7529 -106.4498 -17.0099 -0.0021 0.0031

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