GENERAL INFO

Title: 000068550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 2 N 2 O 2 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: -2040.03223147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1076 8.0012 -0.7103 8.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5126 -143.2416 -136.7806 7.2857 -0.2554 -1.5063

JOB |

Energies

Energy Value Units
SCF Done: -2040.03228500 Eh
Zero-point correction 0.198793 Eh
Thermal correction to Energy 0.216572 Eh
Thermal correction to Enthalpy 0.217516 Eh
Thermal correction to Gibbs Free Energy 0.151093 Eh
Sum of electronic and zero-point Energies -2039.833492 Eh
Sum of electronic and thermal Energies -2039.815713 Eh
Sum of electronic and thermal Enthalpies -2039.814769 Eh
Sum of electronic and thermal Free Energies -2039.881192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6977 -8.0816 -0.8750 8.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3856 -141.1332 -137.6860 -12.4314 -1.6684 -2.7702

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