GENERAL INFO

Title: 000236061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N6O4S2
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: -1733.68415589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7952 -1.4887 5.2067 7.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6422 -131.4108 -121.8348 -41.9231 -9.6864 5.9073

JOB |

Energies

Energy Value Units
SCF Done: -1733.68416623 Eh
Zero-point correction 0.178323 Eh
Thermal correction to Energy 0.197521 Eh
Thermal correction to Enthalpy 0.198465 Eh
Thermal correction to Gibbs Free Energy 0.127885 Eh
Sum of electronic and zero-point Energies -1733.505843 Eh
Sum of electronic and thermal Energies -1733.486645 Eh
Sum of electronic and thermal Enthalpies -1733.485701 Eh
Sum of electronic and thermal Free Energies -1733.556281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4369 -0.4866 5.7535 7.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9333 -126.3365 -128.1553 -42.7412 -3.1240 5.2913

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