GENERAL INFO

Title: 000197025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Cl 2 N 1 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: -1762.10732932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7564 -1.0825 0.0744 2.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3136 -124.1478 -102.4486 -2.8475 -4.4452 -1.3202

JOB |

Energies

Energy Value Units
SCF Done: -1762.10729947 Eh
Zero-point correction 0.230499 Eh
Thermal correction to Energy 0.247086 Eh
Thermal correction to Enthalpy 0.248030 Eh
Thermal correction to Gibbs Free Energy 0.182048 Eh
Sum of electronic and zero-point Energies -1761.876800 Eh
Sum of electronic and thermal Energies -1761.860214 Eh
Sum of electronic and thermal Enthalpies -1761.859270 Eh
Sum of electronic and thermal Free Energies -1761.925252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6799 -1.2426 0.2270 2.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8009 -123.3879 -101.7350 4.3834 -4.2690 1.5000

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