GENERAL INFO

Title: 000016765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 Cl 5 N 4
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: -2862.90501763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8743 -2.1300 0.0811 2.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8406 -139.6672 -136.9590 -3.9740 -0.1029 0.1190

JOB |

Energies

Energy Value Units
SCF Done: -2862.90501166 Eh
Zero-point correction 0.110911 Eh
Thermal correction to Energy 0.127213 Eh
Thermal correction to Enthalpy 0.128157 Eh
Thermal correction to Gibbs Free Energy 0.063958 Eh
Sum of electronic and zero-point Energies -2862.794100 Eh
Sum of electronic and thermal Energies -2862.777798 Eh
Sum of electronic and thermal Enthalpies -2862.776854 Eh
Sum of electronic and thermal Free Energies -2862.841054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7862 -2.2060 -0.0008 2.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5554 -138.9664 -136.9516 3.3705 -0.0065 -0.0077

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