GENERAL INFO

Title: 000185982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO6S
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: -1252.48766690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3284 -0.7471 -2.5266 5.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1505 -108.2983 -100.5432 1.2596 15.7592 0.0324

JOB |

Energies

Energy Value Units
SCF Done: -1252.48762867 Eh
Zero-point correction 0.195016 Eh
Thermal correction to Energy 0.214099 Eh
Thermal correction to Enthalpy 0.215043 Eh
Thermal correction to Gibbs Free Energy 0.145990 Eh
Sum of electronic and zero-point Energies -1252.292613 Eh
Sum of electronic and thermal Energies -1252.273530 Eh
Sum of electronic and thermal Enthalpies -1252.272586 Eh
Sum of electronic and thermal Free Energies -1252.341639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1834 1.7152 2.3511 5.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2103 -102.4511 -105.3246 15.3292 7.2801 4.7034

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