GENERAL INFO

Title: 000043971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 N 1 O 3 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: -1602.90406683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4093 -8.7826 1.2267 9.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6525 -119.1203 -131.5783 -16.3045 -14.5362 3.0435

JOB |

Energies

Energy Value Units
SCF Done: -1602.90401475 Eh
Zero-point correction 0.239528 Eh
Thermal correction to Energy 0.258792 Eh
Thermal correction to Enthalpy 0.259736 Eh
Thermal correction to Gibbs Free Energy 0.190136 Eh
Sum of electronic and zero-point Energies -1602.664487 Eh
Sum of electronic and thermal Energies -1602.645223 Eh
Sum of electronic and thermal Enthalpies -1602.644279 Eh
Sum of electronic and thermal Free Energies -1602.713879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2984 7.7564 3.4099 9.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5641 -110.7873 -133.6165 -16.9600 9.3313 1.8049

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