GENERAL INFO

Title: 000028700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 Cl 2 N 1 O 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: -1838.46746336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9654 -2.0800 1.6135 4.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2286 -114.2489 -112.2889 2.6779 10.1987 0.5638

JOB |

Energies

Energy Value Units
SCF Done: -1838.46747068 Eh
Zero-point correction 0.254422 Eh
Thermal correction to Energy 0.273476 Eh
Thermal correction to Enthalpy 0.274421 Eh
Thermal correction to Gibbs Free Energy 0.204489 Eh
Sum of electronic and zero-point Energies -1838.213048 Eh
Sum of electronic and thermal Energies -1838.193994 Eh
Sum of electronic and thermal Enthalpies -1838.193050 Eh
Sum of electronic and thermal Free Energies -1838.262981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2633 2.0071 -0.6684 4.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8354 -114.1736 -109.8535 -0.7554 -10.0949 -1.1907

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