GENERAL INFO

Title: 000287258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7ClN4
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: -873.202994940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3155 -1.2134 -0.3193 1.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4381 -59.2054 -69.9201 -8.2460 -1.5401 -0.4601

JOB |

Energies

Energy Value Units
SCF Done: -873.203012700 Eh
Zero-point correction 0.126736 Eh
Thermal correction to Energy 0.136815 Eh
Thermal correction to Enthalpy 0.137759 Eh
Thermal correction to Gibbs Free Energy 0.091966 Eh
Sum of electronic and zero-point Energies -873.076276 Eh
Sum of electronic and thermal Energies -873.066198 Eh
Sum of electronic and thermal Enthalpies -873.065253 Eh
Sum of electronic and thermal Free Energies -873.111047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9199 0.8664 0.2772 1.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1156 -48.9264 -69.8228 7.6786 1.7935 0.5120

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