GENERAL INFO

Title: 000092073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 Cl 1 N 3 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: -1201.49320997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1311 1.8659 -0.1593 4.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5250 -117.6290 -95.5052 8.5825 6.3403 -4.4861

JOB |

Energies

Energy Value Units
SCF Done: -1201.49307545 Eh
Zero-point correction 0.257029 Eh
Thermal correction to Energy 0.273154 Eh
Thermal correction to Enthalpy 0.274098 Eh
Thermal correction to Gibbs Free Energy 0.209891 Eh
Sum of electronic and zero-point Energies -1201.236046 Eh
Sum of electronic and thermal Energies -1201.219922 Eh
Sum of electronic and thermal Enthalpies -1201.218977 Eh
Sum of electronic and thermal Free Energies -1201.283184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0779 -1.9620 0.3079 4.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3882 -117.8740 -94.6299 -9.9770 -4.9470 -1.6668

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