GENERAL INFO

Title: 000234524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClN3O
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: -1008.38943859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4494 -6.0696 -0.0008 6.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1516 -75.0609 -87.0247 -15.8509 -0.0032 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1008.38943933 Eh
Zero-point correction 0.152122 Eh
Thermal correction to Energy 0.164539 Eh
Thermal correction to Enthalpy 0.165483 Eh
Thermal correction to Gibbs Free Energy 0.111865 Eh
Sum of electronic and zero-point Energies -1008.237317 Eh
Sum of electronic and thermal Energies -1008.224900 Eh
Sum of electronic and thermal Enthalpies -1008.223956 Eh
Sum of electronic and thermal Free Energies -1008.277574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7187 5.9088 -0.0008 6.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2036 -75.9845 -87.0248 -17.7370 0.0040 0.0007

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