GENERAL INFO

Title: 000263488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN4O
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: -1217.06915946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8323 -10.9683 0.0106 11.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2072 -107.8266 -115.6125 22.1666 -0.0261 0.0161

JOB |

Energies

Energy Value Units
SCF Done: -1217.06917162 Eh
Zero-point correction 0.212709 Eh
Thermal correction to Energy 0.229370 Eh
Thermal correction to Enthalpy 0.230314 Eh
Thermal correction to Gibbs Free Energy 0.165788 Eh
Sum of electronic and zero-point Energies -1216.856463 Eh
Sum of electronic and thermal Energies -1216.839801 Eh
Sum of electronic and thermal Enthalpies -1216.838857 Eh
Sum of electronic and thermal Free Energies -1216.903383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4173 -10.8004 0.0018 11.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2465 -109.7611 -115.6127 25.9058 -0.0133 0.0081

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