GENERAL INFO

Title: 000026923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 N 4 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: -1094.37060665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0397 -4.9158 0.0472 4.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4541 -59.5613 -59.5825 -0.0350 -12.3893 -0.0241

JOB |

Energies

Energy Value Units
SCF Done: -1094.37062877 Eh
Zero-point correction 0.095384 Eh
Thermal correction to Energy 0.106026 Eh
Thermal correction to Enthalpy 0.106970 Eh
Thermal correction to Gibbs Free Energy 0.056530 Eh
Sum of electronic and zero-point Energies -1094.275244 Eh
Sum of electronic and thermal Energies -1094.264603 Eh
Sum of electronic and thermal Enthalpies -1094.263659 Eh
Sum of electronic and thermal Free Energies -1094.314099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0360 -4.8811 0.5810 4.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4540 -58.6272 -64.4973 -0.9013 -6.8586 -0.7116

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