GENERAL INFO

Title: 000250047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN4O
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: -1294.35381010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4933 2.0631 -0.2998 6.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1146 -105.7010 -128.8328 2.8452 0.0435 -2.2117

JOB |

Energies

Energy Value Units
SCF Done: -1294.35381832 Eh
Zero-point correction 0.247147 Eh
Thermal correction to Energy 0.265553 Eh
Thermal correction to Enthalpy 0.266497 Eh
Thermal correction to Gibbs Free Energy 0.197797 Eh
Sum of electronic and zero-point Energies -1294.106671 Eh
Sum of electronic and thermal Energies -1294.088265 Eh
Sum of electronic and thermal Enthalpies -1294.087321 Eh
Sum of electronic and thermal Free Energies -1294.156021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4231 2.2924 -0.0032 6.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8661 -106.0404 -129.0295 -1.1758 -0.1174 -0.3911

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