GENERAL INFO

Title: 000282815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO2S2
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: -1311.93764041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6857 0.0156 -0.2172 1.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4491 -83.2894 -96.8752 1.2605 2.5316 -3.8503

JOB |

Energies

Energy Value Units
SCF Done: -1311.93756629 Eh
Zero-point correction 0.179927 Eh
Thermal correction to Energy 0.194397 Eh
Thermal correction to Enthalpy 0.195341 Eh
Thermal correction to Gibbs Free Energy 0.135035 Eh
Sum of electronic and zero-point Energies -1311.757640 Eh
Sum of electronic and thermal Energies -1311.743169 Eh
Sum of electronic and thermal Enthalpies -1311.742225 Eh
Sum of electronic and thermal Free Energies -1311.802531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6683 0.0223 -0.3225 1.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8802 -82.7626 -96.8612 0.7210 -4.2979 -3.1901

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