GENERAL INFO

Title: 000020612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 1 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: -1080.73183655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1546 -0.0001 -0.0002 4.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7223 -71.8118 -98.2800 -0.0005 0.0006 -1.3716

JOB |

Energies

Energy Value Units
SCF Done: -1080.73183752 Eh
Zero-point correction 0.167079 Eh
Thermal correction to Energy 0.179778 Eh
Thermal correction to Enthalpy 0.180722 Eh
Thermal correction to Gibbs Free Energy 0.127188 Eh
Sum of electronic and zero-point Energies -1080.564759 Eh
Sum of electronic and thermal Energies -1080.552060 Eh
Sum of electronic and thermal Enthalpies -1080.551116 Eh
Sum of electronic and thermal Free Energies -1080.604649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1546 0.0000 0.0000 4.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6805 -71.7407 -98.3509 0.0001 0.0003 -0.0006

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