GENERAL INFO

Title: 000110110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 2 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1463.38948449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2151 0.0007 0.0001 7.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2229 -70.0463 -82.5549 -0.0007 -0.0027 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1463.38948449 Eh
Zero-point correction 0.077960 Eh
Thermal correction to Energy 0.089501 Eh
Thermal correction to Enthalpy 0.090445 Eh
Thermal correction to Gibbs Free Energy 0.038551 Eh
Sum of electronic and zero-point Energies -1463.311524 Eh
Sum of electronic and thermal Energies -1463.299983 Eh
Sum of electronic and thermal Enthalpies -1463.299039 Eh
Sum of electronic and thermal Free Energies -1463.350934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1802 0.0004 0.0009 6.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1089 -70.0463 -82.5549 -0.0006 -0.0018 -0.0022

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