GENERAL INFO

Title: 000264766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN6O4
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: -1627.84910506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5256 7.5958 3.4204 8.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6093 -148.3953 -152.4097 -2.1625 -7.6267 5.0618

JOB |

Energies

Energy Value Units
SCF Done: -1627.84908491 Eh
Zero-point correction 0.248212 Eh
Thermal correction to Energy 0.269489 Eh
Thermal correction to Enthalpy 0.270433 Eh
Thermal correction to Gibbs Free Energy 0.193290 Eh
Sum of electronic and zero-point Energies -1627.600873 Eh
Sum of electronic and thermal Energies -1627.579596 Eh
Sum of electronic and thermal Enthalpies -1627.578652 Eh
Sum of electronic and thermal Free Energies -1627.655795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8668 7.8003 -2.8411 8.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7726 -146.8069 -152.1855 -1.1927 -4.5597 -5.7791

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