GENERAL INFO

Title: 000275126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClN3O
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: -1086.86117511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9394 2.2574 0.2186 6.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3602 -98.1368 -99.1844 -27.5631 -0.0459 -0.6837

JOB |

Energies

Energy Value Units
SCF Done: -1086.86117686 Eh
Zero-point correction 0.207139 Eh
Thermal correction to Energy 0.222562 Eh
Thermal correction to Enthalpy 0.223506 Eh
Thermal correction to Gibbs Free Energy 0.163270 Eh
Sum of electronic and zero-point Energies -1086.654038 Eh
Sum of electronic and thermal Energies -1086.638615 Eh
Sum of electronic and thermal Enthalpies -1086.637671 Eh
Sum of electronic and thermal Free Energies -1086.697907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9486 2.2438 0.0145 6.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3062 -98.9994 -99.1661 -29.1106 0.0137 0.0107

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