GENERAL INFO

Title: 000104595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 1 N 6
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: -1020.59043015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9216 -1.1673 -0.0031 3.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1407 -104.7417 -82.0475 -9.6048 -0.0235 0.0248

JOB |

Energies

Energy Value Units
SCF Done: -1020.59042716 Eh
Zero-point correction 0.140603 Eh
Thermal correction to Energy 0.152368 Eh
Thermal correction to Enthalpy 0.153312 Eh
Thermal correction to Gibbs Free Energy 0.101738 Eh
Sum of electronic and zero-point Energies -1020.449824 Eh
Sum of electronic and thermal Energies -1020.438059 Eh
Sum of electronic and thermal Enthalpies -1020.437115 Eh
Sum of electronic and thermal Free Energies -1020.488689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8561 -2.5403 -0.0044 3.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0264 -86.0346 -82.0477 -22.2307 -0.0135 0.0394

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