GENERAL INFO

Title: 000065854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 2 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: -1355.63702618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1882 2.3107 1.4455 2.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5388 -96.1981 -99.5028 5.0992 3.5783 -0.9152

JOB |

Energies

Energy Value Units
SCF Done: -1355.63702862 Eh
Zero-point correction 0.214428 Eh
Thermal correction to Energy 0.227713 Eh
Thermal correction to Enthalpy 0.228657 Eh
Thermal correction to Gibbs Free Energy 0.172573 Eh
Sum of electronic and zero-point Energies -1355.422601 Eh
Sum of electronic and thermal Energies -1355.409315 Eh
Sum of electronic and thermal Enthalpies -1355.408371 Eh
Sum of electronic and thermal Free Energies -1355.464456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3281 2.5963 0.7851 2.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2496 -97.5613 -97.0347 -6.8055 -1.0778 1.1337

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