GENERAL INFO

Title: 000252989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClN4O
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: -1256.30460914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9295 -2.4162 -0.1867 6.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4117 -124.2545 -120.3537 5.4787 0.8700 -4.0040

JOB |

Energies

Energy Value Units
SCF Done: -1256.30460370 Eh
Zero-point correction 0.240334 Eh
Thermal correction to Energy 0.258163 Eh
Thermal correction to Enthalpy 0.259107 Eh
Thermal correction to Gibbs Free Energy 0.192980 Eh
Sum of electronic and zero-point Energies -1256.064270 Eh
Sum of electronic and thermal Energies -1256.046441 Eh
Sum of electronic and thermal Enthalpies -1256.045497 Eh
Sum of electronic and thermal Free Energies -1256.111623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9050 -2.4705 0.2458 6.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3289 -123.3224 -120.5511 -4.5838 1.1020 4.1057

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