GENERAL INFO

Title: 000128876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 O 2 S 2
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: -1366.03616997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7698 3.4298 -0.0175 4.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4932 -101.1006 -95.1957 -1.9120 3.2724 1.0529

JOB |

Energies

Energy Value Units
SCF Done: -1366.03616948 Eh
Zero-point correction 0.174535 Eh
Thermal correction to Energy 0.189506 Eh
Thermal correction to Enthalpy 0.190451 Eh
Thermal correction to Gibbs Free Energy 0.129243 Eh
Sum of electronic and zero-point Energies -1365.861635 Eh
Sum of electronic and thermal Energies -1365.846663 Eh
Sum of electronic and thermal Enthalpies -1365.845719 Eh
Sum of electronic and thermal Free Energies -1365.906927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0860 1.9062 -2.5064 4.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5043 -95.5480 -100.0783 1.3052 6.7367 2.2961

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