GENERAL INFO

Title: 000257547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O6S
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: -1537.08665277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9920 -2.7901 -3.7546 6.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9438 -164.0029 -151.6482 17.0267 2.4249 -0.6427

JOB |

Energies

Energy Value Units
SCF Done: -1537.08661699 Eh
Zero-point correction 0.269706 Eh
Thermal correction to Energy 0.292801 Eh
Thermal correction to Enthalpy 0.293745 Eh
Thermal correction to Gibbs Free Energy 0.214885 Eh
Sum of electronic and zero-point Energies -1536.816911 Eh
Sum of electronic and thermal Energies -1536.793816 Eh
Sum of electronic and thermal Enthalpies -1536.792872 Eh
Sum of electronic and thermal Free Energies -1536.871732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0992 -0.6605 -4.5128 6.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4618 -161.8320 -154.6441 13.7037 9.7815 -5.7603

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