GENERAL INFO

Title: 000292315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO6S
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: -1443.81218996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9478 0.1653 3.9284 4.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5742 -152.5845 -136.6788 11.4008 -7.8359 -0.4477

JOB |

Energies

Energy Value Units
SCF Done: -1443.81222509 Eh
Zero-point correction 0.249604 Eh
Thermal correction to Energy 0.270262 Eh
Thermal correction to Enthalpy 0.271207 Eh
Thermal correction to Gibbs Free Energy 0.197341 Eh
Sum of electronic and zero-point Energies -1443.562621 Eh
Sum of electronic and thermal Energies -1443.541963 Eh
Sum of electronic and thermal Enthalpies -1443.541018 Eh
Sum of electronic and thermal Free Energies -1443.614884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5649 -0.3326 -3.9912 4.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1114 -130.0767 -138.0463 -21.9259 4.1413 -4.4172

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