GENERAL INFO

Title: 000021690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 4 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: -2633.23663536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1208 -1.0847 -0.2638 5.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6735 -121.3613 -117.3487 3.4559 -0.7745 -0.0573

JOB |

Energies

Energy Value Units
SCF Done: -2633.23659595 Eh
Zero-point correction 0.108712 Eh
Thermal correction to Energy 0.124097 Eh
Thermal correction to Enthalpy 0.125041 Eh
Thermal correction to Gibbs Free Energy 0.061318 Eh
Sum of electronic and zero-point Energies -2633.127884 Eh
Sum of electronic and thermal Energies -2633.112499 Eh
Sum of electronic and thermal Enthalpies -2633.111555 Eh
Sum of electronic and thermal Free Energies -2633.175278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9315 -1.7755 0.0030 5.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6306 -121.4610 -117.4033 0.2458 0.0894 0.0321

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