GENERAL INFO

Title: 000258495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14ClN3O2
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: -1087.10707105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1166 1.6755 -0.0536 1.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5419 -103.2510 -86.2202 14.8934 1.3765 0.6825

JOB |

Energies

Energy Value Units
SCF Done: -1087.10706175 Eh
Zero-point correction 0.225060 Eh
Thermal correction to Energy 0.239576 Eh
Thermal correction to Enthalpy 0.240520 Eh
Thermal correction to Gibbs Free Energy 0.182154 Eh
Sum of electronic and zero-point Energies -1086.882001 Eh
Sum of electronic and thermal Energies -1086.867486 Eh
Sum of electronic and thermal Enthalpies -1086.866541 Eh
Sum of electronic and thermal Free Energies -1086.924908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0278 1.6679 0.2021 1.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1763 -99.9971 -86.4714 -14.9676 -0.1041 -2.1685

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