GENERAL INFO

Title: 000024738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16627
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: -1084.25735149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9204 5.7212 0.5495 5.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7235 -106.1885 -96.3543 -6.0018 0.7952 0.5386

JOB |

Energies

Energy Value Units
SCF Done: -1084.25736946 Eh
Zero-point correction 0.231214 Eh
Thermal correction to Energy 0.246736 Eh
Thermal correction to Enthalpy 0.247680 Eh
Thermal correction to Gibbs Free Energy 0.186640 Eh
Sum of electronic and zero-point Energies -1084.026155 Eh
Sum of electronic and thermal Energies -1084.010634 Eh
Sum of electronic and thermal Enthalpies -1084.009690 Eh
Sum of electronic and thermal Free Energies -1084.070730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7990 0.1645 -0.4777 5.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1471 -79.4213 -96.3438 -0.6907 1.0918 0.6979

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