GENERAL INFO

Title: 000147067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 1 N 4 O 2
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: -1327.88339795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3471 -3.8657 -0.0011 8.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4823 -142.6171 -123.6147 -4.3286 0.0029 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -1327.88339200 Eh
Zero-point correction 0.180420 Eh
Thermal correction to Energy 0.195678 Eh
Thermal correction to Enthalpy 0.196622 Eh
Thermal correction to Gibbs Free Energy 0.136570 Eh
Sum of electronic and zero-point Energies -1327.702972 Eh
Sum of electronic and thermal Energies -1327.687714 Eh
Sum of electronic and thermal Enthalpies -1327.686770 Eh
Sum of electronic and thermal Free Energies -1327.746822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7511 -4.8316 -0.0002 8.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9361 -142.1735 -123.6147 -11.8584 0.0004 -0.0005

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