GENERAL INFO

Title: 000034642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 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: -1667.86137965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2687 4.1265 -3.0922 5.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7024 -125.3771 -119.4874 -3.2177 -3.5733 -8.2390

JOB |

Energies

Energy Value Units
SCF Done: -1667.86140886 Eh
Zero-point correction 0.212326 Eh
Thermal correction to Energy 0.232340 Eh
Thermal correction to Enthalpy 0.233284 Eh
Thermal correction to Gibbs Free Energy 0.161563 Eh
Sum of electronic and zero-point Energies -1667.649083 Eh
Sum of electronic and thermal Energies -1667.629069 Eh
Sum of electronic and thermal Enthalpies -1667.628124 Eh
Sum of electronic and thermal Free Energies -1667.699846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9881 4.9091 -1.9195 5.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5759 -118.3411 -124.5725 -3.1244 -2.3016 -7.9024

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