GENERAL INFO

Title: 000035058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Cl 3 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: -1847.25273580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3698 -2.2747 0.0016 6.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9699 -79.8244 -98.5110 -3.4394 -0.0089 0.0197

JOB |

Energies

Energy Value Units
SCF Done: -1847.25273481 Eh
Zero-point correction 0.124507 Eh
Thermal correction to Energy 0.137548 Eh
Thermal correction to Enthalpy 0.138492 Eh
Thermal correction to Gibbs Free Energy 0.083413 Eh
Sum of electronic and zero-point Energies -1847.128228 Eh
Sum of electronic and thermal Energies -1847.115187 Eh
Sum of electronic and thermal Enthalpies -1847.114243 Eh
Sum of electronic and thermal Free Energies -1847.169322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3773 2.2538 0.0005 6.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8747 -79.3193 -98.5110 1.2691 0.0047 0.0079

Report data Creative Commons License
This HTML file Creative Commons License