GENERAL INFO

Title: 000193753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 2 N 5
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: -1655.43939180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6422 -1.1344 1.6337 4.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8141 -126.5891 -121.3054 -6.4884 0.5634 0.5115

JOB |

Energies

Energy Value Units
SCF Done: -1655.43937833 Eh
Zero-point correction 0.197746 Eh
Thermal correction to Energy 0.213603 Eh
Thermal correction to Enthalpy 0.214547 Eh
Thermal correction to Gibbs Free Energy 0.152153 Eh
Sum of electronic and zero-point Energies -1655.241632 Eh
Sum of electronic and thermal Energies -1655.225775 Eh
Sum of electronic and thermal Enthalpies -1655.224831 Eh
Sum of electronic and thermal Free Energies -1655.287225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5959 -0.2720 2.0528 4.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2775 -124.7006 -122.2031 -7.7136 2.3393 2.1169

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