GENERAL INFO

Title: 000017518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Cl 3 N 3 O 6
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: -2222.86947394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 -0.0032 0.0037 0.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0876 -131.1234 -128.8262 0.0262 0.1695 0.2001

JOB |

Energies

Energy Value Units
SCF Done: -2222.86944824 Eh
Zero-point correction 0.070955 Eh
Thermal correction to Energy 0.088298 Eh
Thermal correction to Enthalpy 0.089242 Eh
Thermal correction to Gibbs Free Energy 0.020396 Eh
Sum of electronic and zero-point Energies -2222.798493 Eh
Sum of electronic and thermal Energies -2222.781151 Eh
Sum of electronic and thermal Enthalpies -2222.780207 Eh
Sum of electronic and thermal Free Energies -2222.849052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 -0.0038 -0.0037 0.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1405 -131.0988 -128.7999 0.0042 0.0963 -0.0246

Report data Creative Commons License
This HTML file Creative Commons License