GENERAL INFO

Title: 000108691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -1487.55440393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9105 -2.9832 -4.1501 6.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0550 -106.3965 -103.5368 3.3524 8.4152 -7.0712

JOB |

Energies

Energy Value Units
SCF Done: -1487.55441363 Eh
Zero-point correction 0.199040 Eh
Thermal correction to Energy 0.215485 Eh
Thermal correction to Enthalpy 0.216429 Eh
Thermal correction to Gibbs Free Energy 0.153306 Eh
Sum of electronic and zero-point Energies -1487.355374 Eh
Sum of electronic and thermal Energies -1487.338929 Eh
Sum of electronic and thermal Enthalpies -1487.337985 Eh
Sum of electronic and thermal Free Energies -1487.401108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1210 -3.2342 3.7378 6.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8204 -107.8002 -102.0626 -3.8724 9.2034 6.0661

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