GENERAL INFO

Title: 000134033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 1 N 6 O 1
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: -1365.67278437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3690 -2.3124 -3.5262 5.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5143 -134.6407 -117.7644 7.0401 -3.1608 2.7518

JOB |

Energies

Energy Value Units
SCF Done: -1365.67283253 Eh
Zero-point correction 0.253739 Eh
Thermal correction to Energy 0.271606 Eh
Thermal correction to Enthalpy 0.272551 Eh
Thermal correction to Gibbs Free Energy 0.204687 Eh
Sum of electronic and zero-point Energies -1365.419093 Eh
Sum of electronic and thermal Energies -1365.401226 Eh
Sum of electronic and thermal Enthalpies -1365.400282 Eh
Sum of electronic and thermal Free Energies -1365.468145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7935 -2.1098 3.2065 5.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6680 -135.3828 -118.2951 -10.8003 -2.3194 -5.6369

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