GENERAL INFO

Title: 000032459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 7 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: -4242.06850367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7570 0.9549 -0.2447 2.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.7581 -198.1959 -177.9940 -2.0132 0.9082 4.0432

JOB |

Energies

Energy Value Units
SCF Done: -4242.06848234 Eh
Zero-point correction 0.157588 Eh
Thermal correction to Energy 0.181449 Eh
Thermal correction to Enthalpy 0.182393 Eh
Thermal correction to Gibbs Free Energy 0.095748 Eh
Sum of electronic and zero-point Energies -4241.910895 Eh
Sum of electronic and thermal Energies -4241.887034 Eh
Sum of electronic and thermal Enthalpies -4241.886089 Eh
Sum of electronic and thermal Free Energies -4241.972734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7543 0.9924 0.0317 2.9278

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7058 -198.9970 -177.2281 2.6270 0.5837 0.2758

Report data Creative Commons License
This HTML file Creative Commons License