GENERAL INFO

Title: 000224213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl2O2S2
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: -2482.25245405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0175 5.1480 0.3122 5.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3089 -166.1276 -151.4549 0.2649 -4.2135 -0.9210

JOB |

Energies

Energy Value Units
SCF Done: -2482.25240747 Eh
Zero-point correction 0.234307 Eh
Thermal correction to Energy 0.256274 Eh
Thermal correction to Enthalpy 0.257218 Eh
Thermal correction to Gibbs Free Energy 0.175710 Eh
Sum of electronic and zero-point Energies -2482.018100 Eh
Sum of electronic and thermal Energies -2481.996134 Eh
Sum of electronic and thermal Enthalpies -2481.995189 Eh
Sum of electronic and thermal Free Energies -2482.076697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 5.1575 -0.0147 5.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8234 -166.4458 -151.8867 -0.0451 -4.5786 0.0457

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