GENERAL INFO

Title: 000188676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117616
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: -1189.90772302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9175 6.8500 -0.9285 7.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8025 -84.0909 -94.3516 2.0344 -7.7662 2.5069

JOB |

Energies

Energy Value Units
SCF Done: -1189.90771166 Eh
Zero-point correction 0.127620 Eh
Thermal correction to Energy 0.142988 Eh
Thermal correction to Enthalpy 0.143932 Eh
Thermal correction to Gibbs Free Energy 0.082920 Eh
Sum of electronic and zero-point Energies -1189.780092 Eh
Sum of electronic and thermal Energies -1189.764724 Eh
Sum of electronic and thermal Enthalpies -1189.763780 Eh
Sum of electronic and thermal Free Energies -1189.824792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4240 6.4746 1.2798 7.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7391 -83.4305 -93.8202 5.4219 -2.7745 -1.1726

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