GENERAL INFO

Title: 000220765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClN5
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: -1196.06105677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6077 2.1791 0.1530 6.0182

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3401 -106.4036 -115.0630 -3.6748 -0.1827 0.6490

JOB |

Energies

Energy Value Units
SCF Done: -1196.06105426 Eh
Zero-point correction 0.206561 Eh
Thermal correction to Energy 0.220661 Eh
Thermal correction to Enthalpy 0.221605 Eh
Thermal correction to Gibbs Free Energy 0.164087 Eh
Sum of electronic and zero-point Energies -1195.854494 Eh
Sum of electronic and thermal Energies -1195.840394 Eh
Sum of electronic and thermal Enthalpies -1195.839449 Eh
Sum of electronic and thermal Free Energies -1195.896967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6225 -2.1466 0.0060 6.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8651 -106.3425 -115.1114 4.5569 -0.0500 -0.0283

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