GENERAL INFO

Title: 000286591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10ClN5
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: -1043.84872322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2829 -0.0857 -0.0213 0.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2344 -89.8610 -86.7499 13.4130 -2.8368 0.1463

JOB |

Energies

Energy Value Units
SCF Done: -1043.84872900 Eh
Zero-point correction 0.184659 Eh
Thermal correction to Energy 0.197065 Eh
Thermal correction to Enthalpy 0.198009 Eh
Thermal correction to Gibbs Free Energy 0.143895 Eh
Sum of electronic and zero-point Energies -1043.664070 Eh
Sum of electronic and thermal Energies -1043.651664 Eh
Sum of electronic and thermal Enthalpies -1043.650720 Eh
Sum of electronic and thermal Free Energies -1043.704834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2827 0.0895 -0.0062 0.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8724 -89.5972 -86.6296 13.0346 4.2360 -0.1440

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