GENERAL INFO

Title: 000104459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 7 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: -1365.57256196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7664 -4.9011 -4.2137 9.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0931 -118.4288 -126.4695 0.5109 -17.6690 -3.2382

JOB |

Energies

Energy Value Units
SCF Done: -1365.57264849 Eh
Zero-point correction 0.207653 Eh
Thermal correction to Energy 0.226681 Eh
Thermal correction to Enthalpy 0.227626 Eh
Thermal correction to Gibbs Free Energy 0.158975 Eh
Sum of electronic and zero-point Energies -1365.364996 Eh
Sum of electronic and thermal Energies -1365.345967 Eh
Sum of electronic and thermal Enthalpies -1365.345023 Eh
Sum of electronic and thermal Free Energies -1365.413673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1684 4.9915 3.3552 9.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7676 -121.0571 -119.6409 3.2793 15.1133 -5.6531

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