GENERAL INFO

Title: 000211738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Cl2N2O2S
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: -1962.89712335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6925 -5.5544 1.5378 6.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0545 -112.1989 -126.3479 8.7919 -11.1985 1.5885

JOB |

Energies

Energy Value Units
SCF Done: -1962.89716059 Eh
Zero-point correction 0.164493 Eh
Thermal correction to Energy 0.182243 Eh
Thermal correction to Enthalpy 0.183187 Eh
Thermal correction to Gibbs Free Energy 0.115361 Eh
Sum of electronic and zero-point Energies -1962.732667 Eh
Sum of electronic and thermal Energies -1962.714917 Eh
Sum of electronic and thermal Enthalpies -1962.713973 Eh
Sum of electronic and thermal Free Energies -1962.781800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4241 4.6231 -2.4298 6.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0393 -110.2530 -126.0989 -3.6172 12.7736 -2.6631

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