GENERAL INFO

Title: 000032427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 3 Cl 8 N 3 S 1
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: -4662.18304214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0271 -1.5228 -1.2224 3.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0678 -198.3163 -187.3812 -3.4614 -2.7079 6.4603

JOB |

Energies

Energy Value Units
SCF Done: -4662.18298775 Eh
Zero-point correction 0.119784 Eh
Thermal correction to Energy 0.141656 Eh
Thermal correction to Enthalpy 0.142600 Eh
Thermal correction to Gibbs Free Energy 0.065166 Eh
Sum of electronic and zero-point Energies -4662.063204 Eh
Sum of electronic and thermal Energies -4662.041332 Eh
Sum of electronic and thermal Enthalpies -4662.040387 Eh
Sum of electronic and thermal Free Energies -4662.117821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9859 -1.3940 -1.4544 3.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1458 -199.6621 -185.1454 -3.9404 -4.1911 4.1402

Report data Creative Commons License
This HTML file Creative Commons License