GENERAL INFO

Title: 000088188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 6 S 2
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: -1742.42896091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0916 -1.0454 -1.5677 3.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1551 -98.6937 -138.1720 -12.6394 -0.1210 0.3066

JOB |

Energies

Energy Value Units
SCF Done: -1742.42896601 Eh
Zero-point correction 0.198246 Eh
Thermal correction to Energy 0.218918 Eh
Thermal correction to Enthalpy 0.219863 Eh
Thermal correction to Gibbs Free Energy 0.149725 Eh
Sum of electronic and zero-point Energies -1742.230720 Eh
Sum of electronic and thermal Energies -1742.210048 Eh
Sum of electronic and thermal Enthalpies -1742.209103 Eh
Sum of electronic and thermal Free Energies -1742.279241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1047 0.9918 1.5767 3.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6441 -98.3065 -138.4625 11.7021 0.4716 0.1605

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