GENERAL INFO

Title: 000126836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -1288.70874745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1801 -2.0897 1.9956 5.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6704 -94.2236 -87.6961 -2.7896 5.2021 6.0511

JOB |

Energies

Energy Value Units
SCF Done: -1288.70872853 Eh
Zero-point correction 0.139477 Eh
Thermal correction to Energy 0.152576 Eh
Thermal correction to Enthalpy 0.153520 Eh
Thermal correction to Gibbs Free Energy 0.097645 Eh
Sum of electronic and zero-point Energies -1288.569252 Eh
Sum of electronic and thermal Energies -1288.556153 Eh
Sum of electronic and thermal Enthalpies -1288.555209 Eh
Sum of electronic and thermal Free Energies -1288.611083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1655 2.9069 -0.1510 5.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5558 -98.6741 -84.2358 3.5823 -0.1243 0.2268

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