GENERAL INFO

Title: 000068935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 1 N 2 O 4 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: -1937.30660411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7934 -4.3349 0.4411 4.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9045 -122.2515 -115.1099 3.0637 -27.4582 1.1063

JOB |

Energies

Energy Value Units
SCF Done: -1937.30665912 Eh
Zero-point correction 0.161063 Eh
Thermal correction to Energy 0.179785 Eh
Thermal correction to Enthalpy 0.180729 Eh
Thermal correction to Gibbs Free Energy 0.114320 Eh
Sum of electronic and zero-point Energies -1937.145596 Eh
Sum of electronic and thermal Energies -1937.126874 Eh
Sum of electronic and thermal Enthalpies -1937.125930 Eh
Sum of electronic and thermal Free Energies -1937.192339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5841 4.3715 0.4027 4.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1111 -121.0336 -119.0809 4.1415 27.1993 0.3415

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