GENERAL INFO

Title: 000027626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 1 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: -1080.71358301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 4.4969 -0.6265 4.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5740 -86.7292 -98.2641 12.9217 -1.1604 -0.9047

JOB |

Energies

Energy Value Units
SCF Done: -1080.71360914 Eh
Zero-point correction 0.167182 Eh
Thermal correction to Energy 0.179592 Eh
Thermal correction to Enthalpy 0.180536 Eh
Thermal correction to Gibbs Free Energy 0.127193 Eh
Sum of electronic and zero-point Energies -1080.546427 Eh
Sum of electronic and thermal Energies -1080.534017 Eh
Sum of electronic and thermal Enthalpies -1080.533073 Eh
Sum of electronic and thermal Free Energies -1080.586416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4331 -4.5199 0.0037 4.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8787 -82.1590 -98.3100 -12.4015 0.0281 0.0318

Report data Creative Commons License
This HTML file Creative Commons License