GENERAL INFO

Title: 000224766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO2S2
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: -1272.67846456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4027 -0.8364 2.3219 3.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4615 -82.3075 -92.4150 -8.5749 -4.0671 -2.9904

JOB |

Energies

Energy Value Units
SCF Done: -1272.67847843 Eh
Zero-point correction 0.150135 Eh
Thermal correction to Energy 0.163730 Eh
Thermal correction to Enthalpy 0.164674 Eh
Thermal correction to Gibbs Free Energy 0.106317 Eh
Sum of electronic and zero-point Energies -1272.528344 Eh
Sum of electronic and thermal Energies -1272.514748 Eh
Sum of electronic and thermal Enthalpies -1272.513804 Eh
Sum of electronic and thermal Free Energies -1272.572161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6828 1.9223 0.9846 3.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8861 -82.9921 -89.4359 -4.1560 8.9810 -2.9268

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