GENERAL INFO

Title: 000027306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -1083.03935051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0255 -5.3061 -0.0085 5.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6202 -110.0900 -91.8749 0.1415 -3.2695 -0.0475

JOB |

Energies

Energy Value Units
SCF Done: -1083.03934070 Eh
Zero-point correction 0.207923 Eh
Thermal correction to Energy 0.223336 Eh
Thermal correction to Enthalpy 0.224280 Eh
Thermal correction to Gibbs Free Energy 0.162329 Eh
Sum of electronic and zero-point Energies -1082.831418 Eh
Sum of electronic and thermal Energies -1082.816005 Eh
Sum of electronic and thermal Enthalpies -1082.815061 Eh
Sum of electronic and thermal Free Energies -1082.877012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -5.3062 0.0033 5.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2161 -107.3092 -92.2772 0.0243 -2.3642 0.0073

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