GENERAL INFO

Title: 000222164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7NO6S
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: -1364.27266752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8406 9.2029 -0.9594 9.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4407 -118.5814 -123.2738 10.8830 10.1288 3.4164

JOB |

Energies

Energy Value Units
SCF Done: -1364.27268537 Eh
Zero-point correction 0.173360 Eh
Thermal correction to Energy 0.190521 Eh
Thermal correction to Enthalpy 0.191465 Eh
Thermal correction to Gibbs Free Energy 0.128440 Eh
Sum of electronic and zero-point Energies -1364.099326 Eh
Sum of electronic and thermal Energies -1364.082165 Eh
Sum of electronic and thermal Enthalpies -1364.081221 Eh
Sum of electronic and thermal Free Energies -1364.144246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5283 9.2584 1.2544 9.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8947 -118.6823 -123.8996 -14.9294 9.6001 -3.0606

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