GENERAL INFO

Title: 000153542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 1 N 3 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: -1009.79662453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6687 -1.2868 -1.7827 2.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6926 -92.3211 -76.6154 -14.4619 -1.7707 -2.3314

JOB |

Energies

Energy Value Units
SCF Done: -1009.79667073 Eh
Zero-point correction 0.189798 Eh
Thermal correction to Energy 0.203511 Eh
Thermal correction to Enthalpy 0.204455 Eh
Thermal correction to Gibbs Free Energy 0.146463 Eh
Sum of electronic and zero-point Energies -1009.606872 Eh
Sum of electronic and thermal Energies -1009.593160 Eh
Sum of electronic and thermal Enthalpies -1009.592215 Eh
Sum of electronic and thermal Free Energies -1009.650208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7701 1.3739 1.6115 2.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3850 -90.9524 -76.2565 14.6535 -0.3520 -0.2498

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