GENERAL INFO

Title: 000252483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O6S2
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: -1667.86327133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4929 0.9383 -4.7865 8.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6387 -136.4904 -122.1328 -5.5633 -1.0108 5.4907

JOB |

Energies

Energy Value Units
SCF Done: -1667.86317696 Eh
Zero-point correction 0.212866 Eh
Thermal correction to Energy 0.233174 Eh
Thermal correction to Enthalpy 0.234118 Eh
Thermal correction to Gibbs Free Energy 0.160758 Eh
Sum of electronic and zero-point Energies -1667.650311 Eh
Sum of electronic and thermal Energies -1667.630003 Eh
Sum of electronic and thermal Enthalpies -1667.629059 Eh
Sum of electronic and thermal Free Energies -1667.702419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4513 -0.5458 -3.1822 8.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0480 -133.7604 -125.8292 -3.6317 -6.9758 -8.5550

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