GENERAL INFO

Title: 000218211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10N4OS2
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: -1248.01740048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1233 -2.4341 0.9441 4.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9794 -75.0895 -75.2630 4.4598 -7.3600 2.9902

JOB |

Energies

Energy Value Units
SCF Done: -1248.01740666 Eh
Zero-point correction 0.156346 Eh
Thermal correction to Energy 0.170219 Eh
Thermal correction to Enthalpy 0.171164 Eh
Thermal correction to Gibbs Free Energy 0.113887 Eh
Sum of electronic and zero-point Energies -1247.861061 Eh
Sum of electronic and thermal Energies -1247.847187 Eh
Sum of electronic and thermal Enthalpies -1247.846243 Eh
Sum of electronic and thermal Free Energies -1247.903519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5600 -1.9165 0.4760 4.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6087 -75.1718 -77.7782 3.1967 -6.2399 4.0729

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