GENERAL INFO

Title: 000229747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClN3O
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: -1084.53237685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5376 -1.5634 0.0720 2.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2742 -78.4856 -97.9565 12.0110 -1.1603 -1.0761

JOB |

Energies

Energy Value Units
SCF Done: -1084.53237185 Eh
Zero-point correction 0.166131 Eh
Thermal correction to Energy 0.178620 Eh
Thermal correction to Enthalpy 0.179564 Eh
Thermal correction to Gibbs Free Energy 0.125917 Eh
Sum of electronic and zero-point Energies -1084.366241 Eh
Sum of electronic and thermal Energies -1084.353752 Eh
Sum of electronic and thermal Enthalpies -1084.352808 Eh
Sum of electronic and thermal Free Energies -1084.406454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4993 -1.6017 -0.0143 2.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1253 -77.8318 -98.0094 10.1707 -0.0918 0.0734

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