GENERAL INFO

Title: 000152627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 1 N 5 O 3
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: -1575.91480804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0090 -1.9786 3.2105 7.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.7676 -156.1713 -144.9086 2.5287 -5.9389 -4.9523

JOB |

Energies

Energy Value Units
SCF Done: -1575.91480225 Eh
Zero-point correction 0.284738 Eh
Thermal correction to Energy 0.305750 Eh
Thermal correction to Enthalpy 0.306694 Eh
Thermal correction to Gibbs Free Energy 0.232104 Eh
Sum of electronic and zero-point Energies -1575.630065 Eh
Sum of electronic and thermal Energies -1575.609052 Eh
Sum of electronic and thermal Enthalpies -1575.608108 Eh
Sum of electronic and thermal Free Energies -1575.682698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0576 -2.9395 2.2131 7.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.7185 -151.1873 -148.7453 4.5376 -3.1126 -8.1987

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