GENERAL INFO

Title: 000269642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O2S2
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: -1288.59252477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4629 3.1079 -0.0232 8.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9404 -81.5002 -94.3481 12.4832 -10.0615 1.5082

JOB |

Energies

Energy Value Units
SCF Done: -1288.59255839 Eh
Zero-point correction 0.138236 Eh
Thermal correction to Energy 0.152173 Eh
Thermal correction to Enthalpy 0.153117 Eh
Thermal correction to Gibbs Free Energy 0.095743 Eh
Sum of electronic and zero-point Energies -1288.454322 Eh
Sum of electronic and thermal Energies -1288.440385 Eh
Sum of electronic and thermal Enthalpies -1288.439441 Eh
Sum of electronic and thermal Free Energies -1288.496815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6439 -1.1824 -2.3499 8.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5310 -89.6047 -84.0706 -3.3511 15.1576 7.4842

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