GENERAL INFO

Title: 000137579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 2 S 2
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: -2216.59905763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0540 -1.5760 0.5997 1.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4903 -121.7604 -129.3551 1.7586 6.9424 -2.8762

JOB |

Energies

Energy Value Units
SCF Done: -2216.59904190 Eh
Zero-point correction 0.188088 Eh
Thermal correction to Energy 0.204806 Eh
Thermal correction to Enthalpy 0.205750 Eh
Thermal correction to Gibbs Free Energy 0.137937 Eh
Sum of electronic and zero-point Energies -2216.410954 Eh
Sum of electronic and thermal Energies -2216.394236 Eh
Sum of electronic and thermal Enthalpies -2216.393292 Eh
Sum of electronic and thermal Free Energies -2216.461105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 1.6396 0.3987 1.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7197 -120.7889 -129.4896 1.8477 -6.7174 2.4121

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