GENERAL INFO

Title: 000258497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160954
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: -1087.10539110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1105 1.3322 -1.9155 3.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3875 -95.9344 -99.8829 -1.6370 -7.0596 -4.2935

JOB |

Energies

Energy Value Units
SCF Done: -1087.10546190 Eh
Zero-point correction 0.225044 Eh
Thermal correction to Energy 0.239565 Eh
Thermal correction to Enthalpy 0.240509 Eh
Thermal correction to Gibbs Free Energy 0.182033 Eh
Sum of electronic and zero-point Energies -1086.880417 Eh
Sum of electronic and thermal Energies -1086.865897 Eh
Sum of electronic and thermal Enthalpies -1086.864953 Eh
Sum of electronic and thermal Free Energies -1086.923429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0747 -2.1439 1.0351 3.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9749 -97.6329 -97.4920 7.1032 2.6863 -4.9041

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