GENERAL INFO

Title: 000242777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NO2S2
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: -1309.38829560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2369 -2.1081 -3.4402 6.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5727 -86.7677 -97.0714 11.5469 11.1132 3.3169

JOB |

Energies

Energy Value Units
SCF Done: -1309.38829284 Eh
Zero-point correction 0.133902 Eh
Thermal correction to Energy 0.146497 Eh
Thermal correction to Enthalpy 0.147442 Eh
Thermal correction to Gibbs Free Energy 0.093971 Eh
Sum of electronic and zero-point Energies -1309.254391 Eh
Sum of electronic and thermal Energies -1309.241795 Eh
Sum of electronic and thermal Enthalpies -1309.240851 Eh
Sum of electronic and thermal Free Energies -1309.294322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2383 -1.7386 3.6386 6.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3075 -88.3376 -95.1465 -8.4691 11.4237 -4.8314

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