GENERAL INFO

Title: 000210591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO2S2
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: -1347.63411478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4253 2.4793 0.3858 2.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5827 -102.9399 -95.3993 -0.4697 8.5220 11.1056

JOB |

Energies

Energy Value Units
SCF Done: -1347.63411754 Eh
Zero-point correction 0.142749 Eh
Thermal correction to Energy 0.155323 Eh
Thermal correction to Enthalpy 0.156267 Eh
Thermal correction to Gibbs Free Energy 0.102191 Eh
Sum of electronic and zero-point Energies -1347.491368 Eh
Sum of electronic and thermal Energies -1347.478794 Eh
Sum of electronic and thermal Enthalpies -1347.477850 Eh
Sum of electronic and thermal Free Energies -1347.531927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5684 -2.2417 -1.0628 2.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5163 -106.6112 -89.6700 4.2934 -9.3451 6.6546

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