GENERAL INFO

Title: 000232324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9NOS2
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: -1121.44308748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1506 -4.4927 0.8174 4.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5339 -70.3946 -68.9844 -12.9164 -1.0829 0.2929

JOB |

Energies

Energy Value Units
SCF Done: -1121.44308207 Eh
Zero-point correction 0.139601 Eh
Thermal correction to Energy 0.149672 Eh
Thermal correction to Enthalpy 0.150617 Eh
Thermal correction to Gibbs Free Energy 0.102843 Eh
Sum of electronic and zero-point Energies -1121.303481 Eh
Sum of electronic and thermal Energies -1121.293410 Eh
Sum of electronic and thermal Enthalpies -1121.292465 Eh
Sum of electronic and thermal Free Energies -1121.340239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2989 -4.5049 0.7009 4.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5703 -69.2470 -69.0275 -12.2648 -1.7487 -0.5006

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