GENERAL INFO

Title: 000266889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClN5O
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1079.64291347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8730 -3.1476 -1.9051 6.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8706 -90.7269 -86.9097 4.4818 -3.2450 0.6162

JOB |

Energies

Energy Value Units
SCF Done: -1079.64298744 Eh
Zero-point correction 0.157156 Eh
Thermal correction to Energy 0.170034 Eh
Thermal correction to Enthalpy 0.170978 Eh
Thermal correction to Gibbs Free Energy 0.116788 Eh
Sum of electronic and zero-point Energies -1079.485832 Eh
Sum of electronic and thermal Energies -1079.472953 Eh
Sum of electronic and thermal Enthalpies -1079.472009 Eh
Sum of electronic and thermal Free Energies -1079.526200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3468 -2.5609 1.0891 6.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7112 -87.4475 -86.9609 -1.9332 -5.4948 -1.3414

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