GENERAL INFO

Title: 000091688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1876.49846436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6609 3.5732 0.2582 4.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1207 -123.9711 -118.2082 10.2266 -2.3600 2.1929

JOB |

Energies

Energy Value Units
SCF Done: -1876.49837305 Eh
Zero-point correction 0.261151 Eh
Thermal correction to Energy 0.279709 Eh
Thermal correction to Enthalpy 0.280653 Eh
Thermal correction to Gibbs Free Energy 0.209892 Eh
Sum of electronic and zero-point Energies -1876.237222 Eh
Sum of electronic and thermal Energies -1876.218664 Eh
Sum of electronic and thermal Enthalpies -1876.217720 Eh
Sum of electronic and thermal Free Energies -1876.288481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6224 -3.4982 0.8948 4.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4961 -125.7646 -117.5103 8.5883 1.1448 -1.2140

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