GENERAL INFO

Title: 000276063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12ClN3O
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: -1048.87503471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7268 2.8478 0.0739 2.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7397 -80.4551 -96.9404 -2.9629 8.2120 4.5900

JOB |

Energies

Energy Value Units
SCF Done: -1048.87502826 Eh
Zero-point correction 0.203331 Eh
Thermal correction to Energy 0.216948 Eh
Thermal correction to Enthalpy 0.217892 Eh
Thermal correction to Gibbs Free Energy 0.159962 Eh
Sum of electronic and zero-point Energies -1048.671697 Eh
Sum of electronic and thermal Energies -1048.658080 Eh
Sum of electronic and thermal Enthalpies -1048.657136 Eh
Sum of electronic and thermal Free Energies -1048.715067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8183 -2.6621 -0.9423 2.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0594 -79.3355 -96.9579 -1.1509 -10.4482 1.0509

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