GENERAL INFO

Title: 000268685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2N2OS
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: -1963.87895408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2232 -0.5856 0.4334 3.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2655 -130.4666 -130.0234 4.1284 -3.9565 3.9792

JOB |

Energies

Energy Value Units
SCF Done: -1963.87898855 Eh
Zero-point correction 0.174768 Eh
Thermal correction to Energy 0.190696 Eh
Thermal correction to Enthalpy 0.191641 Eh
Thermal correction to Gibbs Free Energy 0.128986 Eh
Sum of electronic and zero-point Energies -1963.704221 Eh
Sum of electronic and thermal Energies -1963.688292 Eh
Sum of electronic and thermal Enthalpies -1963.687348 Eh
Sum of electronic and thermal Free Energies -1963.750003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2725 -0.4603 -0.0049 3.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5010 -133.2273 -126.2466 6.9171 0.0234 0.0317

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