GENERAL INFO

Title: 000050315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -1027.74508245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0965 3.5845 0.9156 4.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3487 -86.4964 -87.9461 -2.7413 -3.5921 0.8018

JOB |

Energies

Energy Value Units
SCF Done: -1027.74506969 Eh
Zero-point correction 0.194903 Eh
Thermal correction to Energy 0.207885 Eh
Thermal correction to Enthalpy 0.208830 Eh
Thermal correction to Gibbs Free Energy 0.153405 Eh
Sum of electronic and zero-point Energies -1027.550166 Eh
Sum of electronic and thermal Energies -1027.537184 Eh
Sum of electronic and thermal Enthalpies -1027.536240 Eh
Sum of electronic and thermal Free Energies -1027.591665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4238 -3.3003 -0.8139 4.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3698 -85.5891 -88.1873 2.5373 3.2114 0.4123

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