GENERAL INFO

Title: 000078454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 7 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: -1687.35813499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4859 1.1219 4.7630 14.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4713 -115.4958 -123.6512 10.4758 7.6827 2.8804

JOB |

Energies

Energy Value Units
SCF Done: -1687.35809407 Eh
Zero-point correction 0.194685 Eh
Thermal correction to Energy 0.214268 Eh
Thermal correction to Enthalpy 0.215212 Eh
Thermal correction to Gibbs Free Energy 0.145775 Eh
Sum of electronic and zero-point Energies -1687.163409 Eh
Sum of electronic and thermal Energies -1687.143826 Eh
Sum of electronic and thermal Enthalpies -1687.142882 Eh
Sum of electronic and thermal Free Energies -1687.212319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4727 1.0972 4.8067 14.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5867 -114.7370 -123.7699 9.7133 4.7751 2.6607

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