GENERAL INFO

Title: 000279461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10ClN3O
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: -1009.59698956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9514 -2.4772 -0.0014 3.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9730 -84.3610 -85.2822 -12.7987 0.0020 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1009.59700318 Eh
Zero-point correction 0.176291 Eh
Thermal correction to Energy 0.188995 Eh
Thermal correction to Enthalpy 0.189939 Eh
Thermal correction to Gibbs Free Energy 0.136580 Eh
Sum of electronic and zero-point Energies -1009.420712 Eh
Sum of electronic and thermal Energies -1009.408009 Eh
Sum of electronic and thermal Enthalpies -1009.407064 Eh
Sum of electronic and thermal Free Energies -1009.460424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8472 2.5961 0.0022 3.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9357 -84.5096 -85.2823 13.1767 0.0031 0.0003

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