GENERAL INFO

Title: 000021031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 N 4 O 2
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: -1138.86940862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2782 0.6167 0.0442 2.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8405 -97.0444 -92.5666 4.4748 -0.1170 0.2007

JOB |

Energies

Energy Value Units
SCF Done: -1138.86942132 Eh
Zero-point correction 0.174142 Eh
Thermal correction to Energy 0.188664 Eh
Thermal correction to Enthalpy 0.189608 Eh
Thermal correction to Gibbs Free Energy 0.132362 Eh
Sum of electronic and zero-point Energies -1138.695280 Eh
Sum of electronic and thermal Energies -1138.680758 Eh
Sum of electronic and thermal Enthalpies -1138.679813 Eh
Sum of electronic and thermal Free Energies -1138.737059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2380 0.7495 0.0084 2.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6760 -96.4815 -92.5609 4.3504 0.0067 0.0323

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