GENERAL INFO

Title: 000184614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 1 N 1 O 1 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: -1454.02205018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4406 3.1509 -2.2979 3.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5416 -103.6575 -107.8660 0.8358 0.7314 1.5368

JOB |

Energies

Energy Value Units
SCF Done: -1454.02202990 Eh
Zero-point correction 0.253814 Eh
Thermal correction to Energy 0.272065 Eh
Thermal correction to Enthalpy 0.273010 Eh
Thermal correction to Gibbs Free Energy 0.202717 Eh
Sum of electronic and zero-point Energies -1453.768216 Eh
Sum of electronic and thermal Energies -1453.749964 Eh
Sum of electronic and thermal Enthalpies -1453.749020 Eh
Sum of electronic and thermal Free Energies -1453.819313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6769 -1.0340 -2.6785 3.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8929 -114.1400 -106.8534 3.8571 -0.4627 0.0850

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