GENERAL INFO

Title: 000210883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17ClS
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: -1324.78427202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2156 1.8259 2.4387 3.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6444 -93.7518 -100.9246 -1.1147 -4.5482 -3.2977

JOB |

Energies

Energy Value Units
SCF Done: -1324.78421019 Eh
Zero-point correction 0.257548 Eh
Thermal correction to Energy 0.273486 Eh
Thermal correction to Enthalpy 0.274430 Eh
Thermal correction to Gibbs Free Energy 0.209668 Eh
Sum of electronic and zero-point Energies -1324.526662 Eh
Sum of electronic and thermal Energies -1324.510724 Eh
Sum of electronic and thermal Enthalpies -1324.509780 Eh
Sum of electronic and thermal Free Energies -1324.574542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3396 1.9786 1.1723 3.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3049 -97.3991 -92.8845 -1.1975 1.3092 -0.4480

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