GENERAL INFO

Title: 000215591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20ClNO2S
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: -1645.69939204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5559 0.4843 1.0858 1.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1947 -142.8547 -128.8631 3.7366 -7.0394 -7.3870

JOB |

Energies

Energy Value Units
SCF Done: -1645.69930863 Eh
Zero-point correction 0.323172 Eh
Thermal correction to Energy 0.342820 Eh
Thermal correction to Enthalpy 0.343764 Eh
Thermal correction to Gibbs Free Energy 0.271199 Eh
Sum of electronic and zero-point Energies -1645.376137 Eh
Sum of electronic and thermal Energies -1645.356489 Eh
Sum of electronic and thermal Enthalpies -1645.355545 Eh
Sum of electronic and thermal Free Energies -1645.428109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5596 0.4749 -1.0877 1.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9795 -144.0251 -128.9470 -2.5639 -7.7079 6.2265

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