GENERAL INFO

Title: 000262732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O6S2
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: -1703.33988478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2808 1.5694 1.8686 4.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1815 -141.5055 -122.7865 -5.0025 10.1566 -3.4664

JOB |

Energies

Energy Value Units
SCF Done: -1703.33983799 Eh
Zero-point correction 0.172355 Eh
Thermal correction to Energy 0.191170 Eh
Thermal correction to Enthalpy 0.192114 Eh
Thermal correction to Gibbs Free Energy 0.120763 Eh
Sum of electronic and zero-point Energies -1703.167483 Eh
Sum of electronic and thermal Energies -1703.148668 Eh
Sum of electronic and thermal Enthalpies -1703.147724 Eh
Sum of electronic and thermal Free Energies -1703.219075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4267 -1.6886 1.3550 4.9278

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5546 -140.9405 -121.6555 -1.2449 -11.4723 -2.5379

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