GENERAL INFO

Title: 000019433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -1102.59384602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5844 4.3462 0.1440 6.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4151 -100.2231 -112.5119 -5.7523 5.1384 -2.2371

JOB |

Energies

Energy Value Units
SCF Done: -1102.59380991 Eh
Zero-point correction 0.178003 Eh
Thermal correction to Energy 0.193316 Eh
Thermal correction to Enthalpy 0.194260 Eh
Thermal correction to Gibbs Free Energy 0.131919 Eh
Sum of electronic and zero-point Energies -1102.415807 Eh
Sum of electronic and thermal Energies -1102.400494 Eh
Sum of electronic and thermal Enthalpies -1102.399550 Eh
Sum of electronic and thermal Free Energies -1102.461891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3750 -4.4455 -1.0115 6.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0306 -99.4970 -113.2752 7.7529 -2.4013 2.4822

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