GENERAL INFO

Title: 000224370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6ClN3OS
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: -1329.03642149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5889 -4.7244 0.0006 5.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4396 -77.3038 -87.7457 -22.3862 0.0060 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1329.03642447 Eh
Zero-point correction 0.118821 Eh
Thermal correction to Energy 0.131193 Eh
Thermal correction to Enthalpy 0.132137 Eh
Thermal correction to Gibbs Free Energy 0.078094 Eh
Sum of electronic and zero-point Energies -1328.917604 Eh
Sum of electronic and thermal Energies -1328.905231 Eh
Sum of electronic and thermal Enthalpies -1328.904287 Eh
Sum of electronic and thermal Free Energies -1328.958331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5587 -4.7409 0.0004 5.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7219 -78.3362 -87.7458 24.8484 0.0017 0.0016

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