GENERAL INFO

Title: 000299062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O2S2
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: -1521.84009586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 5.2509 -0.0023 5.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4519 -132.8014 -115.1021 0.0604 -0.0210 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1521.84009589 Eh
Zero-point correction 0.262643 Eh
Thermal correction to Energy 0.281564 Eh
Thermal correction to Enthalpy 0.282508 Eh
Thermal correction to Gibbs Free Energy 0.212603 Eh
Sum of electronic and zero-point Energies -1521.577453 Eh
Sum of electronic and thermal Energies -1521.558532 Eh
Sum of electronic and thermal Enthalpies -1521.557588 Eh
Sum of electronic and thermal Free Energies -1521.627493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -5.2509 -0.0023 5.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4517 -130.2715 -115.1021 -0.0022 0.0210 -0.0023

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