GENERAL INFO

Title: 000039447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26277
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: -1028.95810791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0940 0.4910 1.6121 4.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1373 -84.2540 -87.3693 12.6312 1.2368 2.7416

JOB |

Energies

Energy Value Units
SCF Done: -1028.95807445 Eh
Zero-point correction 0.216099 Eh
Thermal correction to Energy 0.230684 Eh
Thermal correction to Enthalpy 0.231629 Eh
Thermal correction to Gibbs Free Energy 0.171023 Eh
Sum of electronic and zero-point Energies -1028.741976 Eh
Sum of electronic and thermal Energies -1028.727390 Eh
Sum of electronic and thermal Enthalpies -1028.726446 Eh
Sum of electronic and thermal Free Energies -1028.787051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1008 -1.1877 -1.1716 4.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7681 -81.8109 -88.2826 -12.3209 2.5937 0.5105

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