GENERAL INFO

Title: 000240876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Cl2N2OS
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: -1965.11048044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6726 1.7211 2.0633 2.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3887 -120.5975 -129.3854 -9.5449 -6.6629 0.4362

JOB |

Energies

Energy Value Units
SCF Done: -1965.11039568 Eh
Zero-point correction 0.195775 Eh
Thermal correction to Energy 0.213182 Eh
Thermal correction to Enthalpy 0.214126 Eh
Thermal correction to Gibbs Free Energy 0.147092 Eh
Sum of electronic and zero-point Energies -1964.914621 Eh
Sum of electronic and thermal Energies -1964.897214 Eh
Sum of electronic and thermal Enthalpies -1964.896270 Eh
Sum of electronic and thermal Free Energies -1964.963304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6221 -0.8407 -2.5647 2.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5775 -121.5312 -128.0827 6.3981 10.9458 3.8489

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