GENERAL INFO

Title: 000227731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9NOS2
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: -1083.35872504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2685 -1.5359 -2.7905 5.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8850 -64.3202 -68.1723 -4.2592 -4.5474 -4.5228

JOB |

Energies

Energy Value Units
SCF Done: -1083.35876192 Eh
Zero-point correction 0.127790 Eh
Thermal correction to Energy 0.138692 Eh
Thermal correction to Enthalpy 0.139636 Eh
Thermal correction to Gibbs Free Energy 0.089816 Eh
Sum of electronic and zero-point Energies -1083.230972 Eh
Sum of electronic and thermal Energies -1083.220070 Eh
Sum of electronic and thermal Enthalpies -1083.219126 Eh
Sum of electronic and thermal Free Energies -1083.268946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7979 2.3128 -0.0231 5.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5851 -68.5302 -61.4853 7.3924 -0.0745 0.0646

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