GENERAL INFO

Title: 000035505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 9 N 3 O 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: -4875.30714616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0334 -0.0802 -4.1299 4.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7555 -216.9411 -190.6108 0.0280 0.1479 0.4387

JOB |

Energies

Energy Value Units
SCF Done: -4875.30715045 Eh
Zero-point correction 0.156550 Eh
Thermal correction to Energy 0.182696 Eh
Thermal correction to Enthalpy 0.183640 Eh
Thermal correction to Gibbs Free Energy 0.096016 Eh
Sum of electronic and zero-point Energies -4875.150600 Eh
Sum of electronic and thermal Energies -4875.124455 Eh
Sum of electronic and thermal Enthalpies -4875.123511 Eh
Sum of electronic and thermal Free Energies -4875.211135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0204 -0.0299 4.1307 4.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9431 -216.7608 -188.9472 0.0418 -0.1058 -0.2036

Report data Creative Commons License
This HTML file Creative Commons License