GENERAL INFO

Title: 000036583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Cl 1 N 5
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: -1046.23884112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6958 -4.5230 -0.3097 5.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8398 -87.4286 -91.3174 13.8486 2.8907 2.1087

JOB |

Energies

Energy Value Units
SCF Done: -1046.23878992 Eh
Zero-point correction 0.225289 Eh
Thermal correction to Energy 0.240905 Eh
Thermal correction to Enthalpy 0.241849 Eh
Thermal correction to Gibbs Free Energy 0.179621 Eh
Sum of electronic and zero-point Energies -1046.013501 Eh
Sum of electronic and thermal Energies -1045.997885 Eh
Sum of electronic and thermal Enthalpies -1045.996941 Eh
Sum of electronic and thermal Free Energies -1046.059169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4682 3.7728 -0.0679 5.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5688 -81.0463 -91.6751 11.8436 -1.4204 -1.8864

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