GENERAL INFO

Title: 000254043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10Cl2N4O2
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: -1599.40961139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4182 -0.7753 -2.4452 5.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7490 -109.2837 -108.8924 -8.2872 9.2184 2.6409

JOB |

Energies

Energy Value Units
SCF Done: -1599.40962118 Eh
Zero-point correction 0.185479 Eh
Thermal correction to Energy 0.202030 Eh
Thermal correction to Enthalpy 0.202974 Eh
Thermal correction to Gibbs Free Energy 0.137004 Eh
Sum of electronic and zero-point Energies -1599.224142 Eh
Sum of electronic and thermal Energies -1599.207591 Eh
Sum of electronic and thermal Enthalpies -1599.206647 Eh
Sum of electronic and thermal Free Energies -1599.272617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5594 -2.1896 0.7193 5.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9903 -105.4638 -108.8139 5.9792 8.7364 -0.4596

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