GENERAL INFO

Title: 000254920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClN5
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: -1041.39587461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5751 1.2480 -0.4725 2.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2683 -86.9719 -84.7330 -10.4650 -0.5155 -1.2832

JOB |

Energies

Energy Value Units
SCF Done: -1041.39587298 Eh
Zero-point correction 0.136699 Eh
Thermal correction to Energy 0.148502 Eh
Thermal correction to Enthalpy 0.149446 Eh
Thermal correction to Gibbs Free Energy 0.096820 Eh
Sum of electronic and zero-point Energies -1041.259174 Eh
Sum of electronic and thermal Energies -1041.247371 Eh
Sum of electronic and thermal Enthalpies -1041.246427 Eh
Sum of electronic and thermal Free Energies -1041.299053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5146 -1.3789 -0.2598 2.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2183 -85.7585 -85.0046 -8.7283 0.5770 1.2262

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