GENERAL INFO

Title: 000267743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClN5O2
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: -1347.52032170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0368 4.0159 -1.2659 4.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6240 -119.0230 -124.5646 19.4771 4.6914 -1.9186

JOB |

Energies

Energy Value Units
SCF Done: -1347.52030365 Eh
Zero-point correction 0.236323 Eh
Thermal correction to Energy 0.254707 Eh
Thermal correction to Enthalpy 0.255651 Eh
Thermal correction to Gibbs Free Energy 0.185873 Eh
Sum of electronic and zero-point Energies -1347.283980 Eh
Sum of electronic and thermal Energies -1347.265597 Eh
Sum of electronic and thermal Enthalpies -1347.264652 Eh
Sum of electronic and thermal Free Energies -1347.334431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5905 -3.9816 -1.2367 4.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8394 -113.6429 -124.9818 19.7469 -4.3252 2.5688

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