GENERAL INFO

Title: 000257554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO7S
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: -1365.66663301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6712 -1.3894 3.8079 4.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3390 -101.0531 -116.7037 -14.7033 16.4785 4.9788

JOB |

Energies

Energy Value Units
SCF Done: -1365.66658630 Eh
Zero-point correction 0.208430 Eh
Thermal correction to Energy 0.227877 Eh
Thermal correction to Enthalpy 0.228821 Eh
Thermal correction to Gibbs Free Energy 0.158361 Eh
Sum of electronic and zero-point Energies -1365.458156 Eh
Sum of electronic and thermal Energies -1365.438709 Eh
Sum of electronic and thermal Enthalpies -1365.437765 Eh
Sum of electronic and thermal Free Energies -1365.508226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4217 1.0474 3.9501 4.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4692 -99.2018 -120.2376 -10.7418 -19.1684 -3.6296

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