GENERAL INFO

Title: 000002603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 1 N 4
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: -1024.11460080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6660 0.5274 0.0001 4.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3704 -91.3360 -88.8962 9.5470 -0.0018 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1024.11460478 Eh
Zero-point correction 0.123161 Eh
Thermal correction to Energy 0.135644 Eh
Thermal correction to Enthalpy 0.136589 Eh
Thermal correction to Gibbs Free Energy 0.082495 Eh
Sum of electronic and zero-point Energies -1023.991444 Eh
Sum of electronic and thermal Energies -1023.978960 Eh
Sum of electronic and thermal Enthalpies -1023.978016 Eh
Sum of electronic and thermal Free Energies -1024.032110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6118 -0.8839 -0.0001 4.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2589 -89.7724 -88.8955 -8.1002 0.0016 -0.0003

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