GENERAL INFO

Title: 000013435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10027
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: -1024.07692019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2723 1.9693 1.2195 4.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0518 -87.3926 -92.6583 -5.4924 -3.3850 10.8658

JOB |

Energies

Energy Value Units
SCF Done: -1024.07689273 Eh
Zero-point correction 0.121152 Eh
Thermal correction to Energy 0.133919 Eh
Thermal correction to Enthalpy 0.134863 Eh
Thermal correction to Gibbs Free Energy 0.079438 Eh
Sum of electronic and zero-point Energies -1023.955740 Eh
Sum of electronic and thermal Energies -1023.942974 Eh
Sum of electronic and thermal Enthalpies -1023.942030 Eh
Sum of electronic and thermal Free Energies -1023.997454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2938 -0.0454 2.2748 4.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6128 -101.1315 -78.4459 0.1473 -7.1101 -0.5337

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