GENERAL INFO

Title: 000177209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 2 O 6 S 1
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: -1189.91729556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8301 -1.2080 2.0500 4.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0867 -81.5669 -99.7235 -7.1915 -5.8404 4.5642

JOB |

Energies

Energy Value Units
SCF Done: -1189.91728132 Eh
Zero-point correction 0.125784 Eh
Thermal correction to Energy 0.141776 Eh
Thermal correction to Enthalpy 0.142720 Eh
Thermal correction to Gibbs Free Energy 0.079163 Eh
Sum of electronic and zero-point Energies -1189.791498 Eh
Sum of electronic and thermal Energies -1189.775505 Eh
Sum of electronic and thermal Enthalpies -1189.774561 Eh
Sum of electronic and thermal Free Energies -1189.838119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7328 -0.0693 -2.5281 4.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1190 -82.1907 -99.3066 9.6555 -1.1686 5.0637

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