GENERAL INFO

Title: 000248220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO7S
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: -1712.99688147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0328 -3.5366 3.4620 5.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4985 -152.8920 -176.8402 21.4781 -26.9330 8.5838

JOB |

Energies

Energy Value Units
SCF Done: -1712.99690102 Eh
Zero-point correction 0.351637 Eh
Thermal correction to Energy 0.378417 Eh
Thermal correction to Enthalpy 0.379361 Eh
Thermal correction to Gibbs Free Energy 0.291393 Eh
Sum of electronic and zero-point Energies -1712.645264 Eh
Sum of electronic and thermal Energies -1712.618484 Eh
Sum of electronic and thermal Enthalpies -1712.617540 Eh
Sum of electronic and thermal Free Energies -1712.705508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3336 3.6984 -2.9821 5.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8224 -152.6442 -171.4554 -21.7954 23.5322 7.4370

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