GENERAL INFO

Title: 000108142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 1 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: -1139.04773111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1883 -3.0094 0.2278 6.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2089 -105.0694 -85.8377 -12.4037 3.7060 -2.4759

JOB |

Energies

Energy Value Units
SCF Done: -1139.04771209 Eh
Zero-point correction 0.187343 Eh
Thermal correction to Energy 0.203062 Eh
Thermal correction to Enthalpy 0.204006 Eh
Thermal correction to Gibbs Free Energy 0.140942 Eh
Sum of electronic and zero-point Energies -1138.860370 Eh
Sum of electronic and thermal Energies -1138.844650 Eh
Sum of electronic and thermal Enthalpies -1138.843706 Eh
Sum of electronic and thermal Free Energies -1138.906770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9510 -3.3733 -0.7795 6.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9940 -104.1417 -85.1974 14.3692 5.4906 0.8683

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