GENERAL INFO

Title: 000168624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Cl 2 N 4 O 3
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: -1636.45992989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1941 0.8631 1.5799 1.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9266 -107.5562 -108.0753 -0.3000 4.7714 2.1362

JOB |

Energies

Energy Value Units
SCF Done: -1636.45992889 Eh
Zero-point correction 0.184067 Eh
Thermal correction to Energy 0.200728 Eh
Thermal correction to Enthalpy 0.201672 Eh
Thermal correction to Gibbs Free Energy 0.138547 Eh
Sum of electronic and zero-point Energies -1636.275862 Eh
Sum of electronic and thermal Energies -1636.259201 Eh
Sum of electronic and thermal Enthalpies -1636.258257 Eh
Sum of electronic and thermal Free Energies -1636.321382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2376 -0.9635 -1.5142 1.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2841 -107.2491 -108.8564 0.3035 -6.4533 2.2667

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