GENERAL INFO

Title: 000008377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 N 2 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: -1288.21990752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5649 1.1381 0.0010 3.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7934 -124.2609 -93.3338 -6.0978 0.0145 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1288.21991102 Eh
Zero-point correction 0.104186 Eh
Thermal correction to Energy 0.116451 Eh
Thermal correction to Enthalpy 0.117395 Eh
Thermal correction to Gibbs Free Energy 0.064129 Eh
Sum of electronic and zero-point Energies -1288.115725 Eh
Sum of electronic and thermal Energies -1288.103460 Eh
Sum of electronic and thermal Enthalpies -1288.102516 Eh
Sum of electronic and thermal Free Energies -1288.155782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5474 1.1912 -0.0010 3.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5241 -124.1282 -93.3338 6.7112 0.0149 0.0000

Report data Creative Commons License
This HTML file Creative Commons License