GENERAL INFO

Title: 000029738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 3 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: -2793.72521511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8155 2.8994 -1.7234 3.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5583 -165.4131 -147.0854 -2.6468 -6.1865 -12.1701

JOB |

Energies

Energy Value Units
SCF Done: -2793.72522290 Eh
Zero-point correction 0.261515 Eh
Thermal correction to Energy 0.283941 Eh
Thermal correction to Enthalpy 0.284885 Eh
Thermal correction to Gibbs Free Energy 0.206352 Eh
Sum of electronic and zero-point Energies -2793.463708 Eh
Sum of electronic and thermal Energies -2793.441282 Eh
Sum of electronic and thermal Enthalpies -2793.440338 Eh
Sum of electronic and thermal Free Energies -2793.518871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7161 -2.9853 1.6181 3.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6967 -162.8034 -147.7741 2.2288 5.8745 -13.5363

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