GENERAL INFO

Title: 000097517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 2 N 5
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: -1656.59499996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1665 0.9504 1.1868 3.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9117 -124.8367 -123.2066 -1.3141 -1.4048 2.3691

JOB |

Energies

Energy Value Units
SCF Done: -1656.59504128 Eh
Zero-point correction 0.214602 Eh
Thermal correction to Energy 0.232756 Eh
Thermal correction to Enthalpy 0.233701 Eh
Thermal correction to Gibbs Free Energy 0.166437 Eh
Sum of electronic and zero-point Energies -1656.380440 Eh
Sum of electronic and thermal Energies -1656.362285 Eh
Sum of electronic and thermal Enthalpies -1656.361341 Eh
Sum of electronic and thermal Free Energies -1656.428604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2330 -1.3733 -0.0047 3.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8089 -120.4600 -126.5166 0.9119 -0.0229 0.0055

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