GENERAL INFO

Title: 000104550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109175
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: -2000.92151397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1247 -2.1035 -0.6679 2.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5899 -139.1178 -135.3143 9.5724 8.9324 -6.5519

JOB |

Energies

Energy Value Units
SCF Done: -2000.92151891 Eh
Zero-point correction 0.238951 Eh
Thermal correction to Energy 0.259531 Eh
Thermal correction to Enthalpy 0.260475 Eh
Thermal correction to Gibbs Free Energy 0.187626 Eh
Sum of electronic and zero-point Energies -2000.682568 Eh
Sum of electronic and thermal Energies -2000.661988 Eh
Sum of electronic and thermal Enthalpies -2000.661044 Eh
Sum of electronic and thermal Free Energies -2000.733893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5766 -2.0758 -0.4956 2.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2597 -139.6332 -131.5404 -11.3821 6.2243 3.5500

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