GENERAL INFO

Title: 000117277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 2 N 1 O 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: -1989.56981133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4720 -0.1169 3.5913 5.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1080 -143.9502 -146.3453 -0.4150 7.4903 -1.6949

JOB |

Energies

Energy Value Units
SCF Done: -1989.56979720 Eh
Zero-point correction 0.269177 Eh
Thermal correction to Energy 0.289513 Eh
Thermal correction to Enthalpy 0.290458 Eh
Thermal correction to Gibbs Free Energy 0.216643 Eh
Sum of electronic and zero-point Energies -1989.300621 Eh
Sum of electronic and thermal Energies -1989.280284 Eh
Sum of electronic and thermal Enthalpies -1989.279340 Eh
Sum of electronic and thermal Free Energies -1989.353154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3219 -0.3033 -3.7591 5.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7600 -143.5307 -145.0223 7.0299 9.8828 4.0662

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