GENERAL INFO

Title: 000190393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1084.26784368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8346 5.1192 -0.5240 5.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2702 -96.9686 -96.9094 -15.5355 2.7569 -0.3694

JOB |

Energies

Energy Value Units
SCF Done: -1084.26786140 Eh
Zero-point correction 0.232932 Eh
Thermal correction to Energy 0.247998 Eh
Thermal correction to Enthalpy 0.248942 Eh
Thermal correction to Gibbs Free Energy 0.188478 Eh
Sum of electronic and zero-point Energies -1084.034929 Eh
Sum of electronic and thermal Energies -1084.019864 Eh
Sum of electronic and thermal Enthalpies -1084.018919 Eh
Sum of electronic and thermal Free Energies -1084.079383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7490 4.5238 -0.0021 5.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6309 -89.7729 -97.0602 14.6432 0.0029 -0.0048

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