GENERAL INFO

Title: 000184754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 1 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: -1794.06536121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1303 0.1928 -0.2604 2.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9543 -118.1991 -116.1054 3.5813 -4.0601 -10.9933

JOB |

Energies

Energy Value Units
SCF Done: -1794.06536165 Eh
Zero-point correction 0.181636 Eh
Thermal correction to Energy 0.196610 Eh
Thermal correction to Enthalpy 0.197554 Eh
Thermal correction to Gibbs Free Energy 0.135783 Eh
Sum of electronic and zero-point Energies -1793.883726 Eh
Sum of electronic and thermal Energies -1793.868752 Eh
Sum of electronic and thermal Enthalpies -1793.867808 Eh
Sum of electronic and thermal Free Energies -1793.929579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1416 0.2399 -0.0082 2.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3349 -105.6726 -128.1861 -4.7724 -0.0367 -0.3203

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