GENERAL INFO

Title: 000065723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 O 2 S 1
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: -890.568529002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9139 -2.1248 3.4987 4.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7994 -69.4450 -81.2633 -3.8293 8.3067 -1.0068

JOB |

Energies

Energy Value Units
SCF Done: -890.568533781 Eh
Zero-point correction 0.137188 Eh
Thermal correction to Energy 0.149084 Eh
Thermal correction to Enthalpy 0.150029 Eh
Thermal correction to Gibbs Free Energy 0.097563 Eh
Sum of electronic and zero-point Energies -890.431345 Eh
Sum of electronic and thermal Energies -890.419449 Eh
Sum of electronic and thermal Enthalpies -890.418505 Eh
Sum of electronic and thermal Free Energies -890.470971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6278 -3.3019 2.5092 4.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4245 -69.2292 -82.0274 -5.2905 2.1023 4.2544

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