GENERAL INFO

Title: 000105673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 1 N 3 O 6 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: -2372.39291198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9219 1.1841 5.5757 6.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2543 -163.4883 -176.0973 27.6680 12.6463 9.0427

JOB |

Energies

Energy Value Units
SCF Done: -2372.39289132 Eh
Zero-point correction 0.240263 Eh
Thermal correction to Energy 0.267006 Eh
Thermal correction to Enthalpy 0.267951 Eh
Thermal correction to Gibbs Free Energy 0.177087 Eh
Sum of electronic and zero-point Energies -2372.152628 Eh
Sum of electronic and thermal Energies -2372.125885 Eh
Sum of electronic and thermal Enthalpies -2372.124941 Eh
Sum of electronic and thermal Free Energies -2372.215805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7668 -2.2330 -5.2989 6.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2966 -156.7807 -178.0129 -29.0908 -7.4624 8.3425

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