GENERAL INFO

Title: 000039443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Cl 1 N 4
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: -1028.95834585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7936 -0.0384 -0.0106 0.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2649 -87.1973 -88.2853 -12.1066 -1.6512 -2.2938

JOB |

Energies

Energy Value Units
SCF Done: -1028.95839381 Eh
Zero-point correction 0.216421 Eh
Thermal correction to Energy 0.230864 Eh
Thermal correction to Enthalpy 0.231809 Eh
Thermal correction to Gibbs Free Energy 0.172617 Eh
Sum of electronic and zero-point Energies -1028.741973 Eh
Sum of electronic and thermal Energies -1028.727529 Eh
Sum of electronic and thermal Enthalpies -1028.726585 Eh
Sum of electronic and thermal Free Energies -1028.785776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7923 0.0632 0.0091 0.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2352 -87.0854 -87.6669 12.7137 0.1295 -2.3053

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