GENERAL INFO

Title: 000274548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O6S
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: -1267.30153060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7008 -1.8982 3.4131 5.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5444 -87.4216 -110.2259 -12.5451 14.5735 -1.3860

JOB |

Energies

Energy Value Units
SCF Done: -1267.30153847 Eh
Zero-point correction 0.163826 Eh
Thermal correction to Energy 0.181839 Eh
Thermal correction to Enthalpy 0.182784 Eh
Thermal correction to Gibbs Free Energy 0.114213 Eh
Sum of electronic and zero-point Energies -1267.137712 Eh
Sum of electronic and thermal Energies -1267.119699 Eh
Sum of electronic and thermal Enthalpies -1267.118755 Eh
Sum of electronic and thermal Free Energies -1267.187325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1968 1.8540 2.8108 5.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0287 -89.8530 -112.8802 -15.3460 -10.8416 -3.5031

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