GENERAL INFO

Title: 000240812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15ClN4
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: -1182.43848849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7960 0.5801 -0.3060 2.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3306 -89.7481 -118.8927 6.0187 1.0665 -0.3937

JOB |

Energies

Energy Value Units
SCF Done: -1182.43848380 Eh
Zero-point correction 0.261317 Eh
Thermal correction to Energy 0.278651 Eh
Thermal correction to Enthalpy 0.279595 Eh
Thermal correction to Gibbs Free Energy 0.215361 Eh
Sum of electronic and zero-point Energies -1182.177167 Eh
Sum of electronic and thermal Energies -1182.159833 Eh
Sum of electronic and thermal Enthalpies -1182.158889 Eh
Sum of electronic and thermal Free Energies -1182.223123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7733 -0.7373 0.1108 2.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9544 -89.5555 -118.6116 -4.0896 -1.0827 2.3661

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