GENERAL INFO

Title: 000248029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClN4
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: -1025.36937615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2318 -0.3600 0.0005 1.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2199 -76.9429 -90.9304 3.3274 -0.0038 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1025.36937947 Eh
Zero-point correction 0.149147 Eh
Thermal correction to Energy 0.160610 Eh
Thermal correction to Enthalpy 0.161554 Eh
Thermal correction to Gibbs Free Energy 0.109589 Eh
Sum of electronic and zero-point Energies -1025.220232 Eh
Sum of electronic and thermal Energies -1025.208769 Eh
Sum of electronic and thermal Enthalpies -1025.207825 Eh
Sum of electronic and thermal Free Energies -1025.259790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2379 -0.3387 0.0005 1.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4738 -76.8602 -90.9302 3.0917 -0.0040 0.0006

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