GENERAL INFO

Title: 000292902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO2S2
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: -1386.87224060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2302 0.3910 -1.3454 2.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0605 -104.4977 -107.6866 -10.9380 4.7191 10.0561

JOB |

Energies

Energy Value Units
SCF Done: -1386.87223042 Eh
Zero-point correction 0.170634 Eh
Thermal correction to Energy 0.184704 Eh
Thermal correction to Enthalpy 0.185648 Eh
Thermal correction to Gibbs Free Energy 0.127732 Eh
Sum of electronic and zero-point Energies -1386.701596 Eh
Sum of electronic and thermal Energies -1386.687527 Eh
Sum of electronic and thermal Enthalpies -1386.686582 Eh
Sum of electronic and thermal Free Energies -1386.744498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3209 -0.7754 0.9741 2.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3400 -110.5162 -100.2525 12.6297 -1.7129 7.5184

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