GENERAL INFO

Title: 000263878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClNO2S
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: -1528.99965667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6108 4.3546 -1.3041 4.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1614 -127.0068 -118.0716 -10.4978 -11.9116 -2.5993

JOB |

Energies

Energy Value Units
SCF Done: -1528.99964923 Eh
Zero-point correction 0.260403 Eh
Thermal correction to Energy 0.277403 Eh
Thermal correction to Enthalpy 0.278348 Eh
Thermal correction to Gibbs Free Energy 0.213808 Eh
Sum of electronic and zero-point Energies -1528.739246 Eh
Sum of electronic and thermal Energies -1528.722246 Eh
Sum of electronic and thermal Enthalpies -1528.721302 Eh
Sum of electronic and thermal Free Energies -1528.785841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3284 0.8805 4.5518 4.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9929 -121.2352 -122.2645 16.4680 6.5104 -4.3902

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