GENERAL INFO

Title: 000227518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClN5O
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: -1271.18376953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3789 -5.3956 -0.6138 5.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6725 -118.6957 -120.5484 13.2013 1.5236 0.1202

JOB |

Energies

Energy Value Units
SCF Done: -1271.18381666 Eh
Zero-point correction 0.209431 Eh
Thermal correction to Energy 0.225643 Eh
Thermal correction to Enthalpy 0.226587 Eh
Thermal correction to Gibbs Free Energy 0.164582 Eh
Sum of electronic and zero-point Energies -1270.974386 Eh
Sum of electronic and thermal Energies -1270.958174 Eh
Sum of electronic and thermal Enthalpies -1270.957229 Eh
Sum of electronic and thermal Free Energies -1271.019235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6306 -5.3605 -0.0034 5.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1552 -117.2764 -120.5522 -13.1423 -0.0945 0.1009

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