GENERAL INFO

Title: 000226081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO6S
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: -1366.62648381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7058 -0.1459 -2.8280 8.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3657 -115.1398 -125.7389 -2.4210 -0.5360 2.8178

JOB |

Energies

Energy Value Units
SCF Done: -1366.62644353 Eh
Zero-point correction 0.215809 Eh
Thermal correction to Energy 0.235388 Eh
Thermal correction to Enthalpy 0.236333 Eh
Thermal correction to Gibbs Free Energy 0.165914 Eh
Sum of electronic and zero-point Energies -1366.410635 Eh
Sum of electronic and thermal Energies -1366.391055 Eh
Sum of electronic and thermal Enthalpies -1366.390111 Eh
Sum of electronic and thermal Free Energies -1366.460529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6733 -0.6201 2.8526 8.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3634 -114.4368 -126.9235 2.3663 0.0381 -0.3806

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