GENERAL INFO

Title: 000104397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 N 1 O 3 S 2
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: -2000.91710414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1860 -4.0577 -0.1754 5.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9226 -143.0152 -140.9623 28.0777 7.0604 -0.4905

JOB |

Energies

Energy Value Units
SCF Done: -2000.91720534 Eh
Zero-point correction 0.240713 Eh
Thermal correction to Energy 0.259826 Eh
Thermal correction to Enthalpy 0.260770 Eh
Thermal correction to Gibbs Free Energy 0.193225 Eh
Sum of electronic and zero-point Energies -2000.676492 Eh
Sum of electronic and thermal Energies -2000.657380 Eh
Sum of electronic and thermal Enthalpies -2000.656435 Eh
Sum of electronic and thermal Free Energies -2000.723980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3797 -2.7034 -0.3911 5.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0441 -122.8617 -140.9715 -18.4981 2.9884 0.3142

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