GENERAL INFO

Title: 000235238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4N2O6S
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: -1264.80291249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1795 -5.0409 0.5840 5.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4117 -106.7335 -104.0129 3.7601 25.5131 -0.5025

JOB |

Energies

Energy Value Units
SCF Done: -1264.80287400 Eh
Zero-point correction 0.119981 Eh
Thermal correction to Energy 0.134857 Eh
Thermal correction to Enthalpy 0.135801 Eh
Thermal correction to Gibbs Free Energy 0.073250 Eh
Sum of electronic and zero-point Energies -1264.682893 Eh
Sum of electronic and thermal Energies -1264.668017 Eh
Sum of electronic and thermal Enthalpies -1264.667073 Eh
Sum of electronic and thermal Free Energies -1264.729624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0623 5.0756 -0.1271 5.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6379 -108.9468 -97.9788 -0.7408 -22.7874 0.2420

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