GENERAL INFO

Title: 000035647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 2 N 3
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: -1316.50063805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1454 -0.0009 -0.2678 3.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3851 -84.6090 -76.5079 0.0070 -1.0118 -0.0129

JOB |

Energies

Energy Value Units
SCF Done: -1316.50063570 Eh
Zero-point correction 0.126490 Eh
Thermal correction to Energy 0.137513 Eh
Thermal correction to Enthalpy 0.138457 Eh
Thermal correction to Gibbs Free Energy 0.087620 Eh
Sum of electronic and zero-point Energies -1316.374146 Eh
Sum of electronic and thermal Energies -1316.363123 Eh
Sum of electronic and thermal Enthalpies -1316.362179 Eh
Sum of electronic and thermal Free Energies -1316.413016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1501 -0.0003 0.2056 3.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4398 -84.6090 -76.4476 -0.0008 -0.7481 0.0000

Report data Creative Commons License
This HTML file Creative Commons License