GENERAL INFO

Title: 000098139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Cl 2 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: -1601.84358100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.3762 -0.0001 0.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8178 -112.2598 -117.0095 0.0037 -4.5114 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1601.84362951 Eh
Zero-point correction 0.232171 Eh
Thermal correction to Energy 0.250829 Eh
Thermal correction to Enthalpy 0.251773 Eh
Thermal correction to Gibbs Free Energy 0.180155 Eh
Sum of electronic and zero-point Energies -1601.611458 Eh
Sum of electronic and thermal Energies -1601.592801 Eh
Sum of electronic and thermal Enthalpies -1601.591856 Eh
Sum of electronic and thermal Free Energies -1601.663475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.3759 0.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7515 -116.0724 -112.2019 5.9669 -0.0032 0.0005

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