GENERAL INFO

Title: 000272230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClN5
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: -1197.27147822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1498 -2.2835 -0.0643 5.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9401 -91.3230 -117.5598 1.2988 0.0898 0.3778

JOB |

Energies

Energy Value Units
SCF Done: -1197.27147926 Eh
Zero-point correction 0.229300 Eh
Thermal correction to Energy 0.244941 Eh
Thermal correction to Enthalpy 0.245886 Eh
Thermal correction to Gibbs Free Energy 0.185954 Eh
Sum of electronic and zero-point Energies -1197.042179 Eh
Sum of electronic and thermal Energies -1197.026538 Eh
Sum of electronic and thermal Enthalpies -1197.025594 Eh
Sum of electronic and thermal Free Energies -1197.085526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1702 2.2377 0.0199 5.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9640 -91.3994 -117.5659 -2.3751 -0.0311 -0.0399

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