GENERAL INFO

Title: 000183521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 2 O 3 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: -1362.44787916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4256 -2.2841 -2.3691 3.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9098 -99.1145 -93.6397 2.7439 -11.9558 0.7433

JOB |

Energies

Energy Value Units
SCF Done: -1362.44788413 Eh
Zero-point correction 0.119497 Eh
Thermal correction to Energy 0.132601 Eh
Thermal correction to Enthalpy 0.133546 Eh
Thermal correction to Gibbs Free Energy 0.078222 Eh
Sum of electronic and zero-point Energies -1362.328387 Eh
Sum of electronic and thermal Energies -1362.315283 Eh
Sum of electronic and thermal Enthalpies -1362.314339 Eh
Sum of electronic and thermal Free Energies -1362.369662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1703 -1.8794 -2.7291 3.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2762 -99.9216 -95.7791 5.4020 -8.2379 -0.6756

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