GENERAL INFO

Title: 000123239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 2 N 1 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: -1640.79012955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4025 -0.0025 0.2735 4.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1442 -83.9071 -85.6397 0.0022 -0.7425 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1640.79012443 Eh
Zero-point correction 0.080189 Eh
Thermal correction to Energy 0.090419 Eh
Thermal correction to Enthalpy 0.091363 Eh
Thermal correction to Gibbs Free Energy 0.041774 Eh
Sum of electronic and zero-point Energies -1640.709936 Eh
Sum of electronic and thermal Energies -1640.699706 Eh
Sum of electronic and thermal Enthalpies -1640.698761 Eh
Sum of electronic and thermal Free Energies -1640.748351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4110 0.0014 0.0029 4.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2861 -83.9069 -85.7142 -0.0014 -0.0165 0.0002

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