GENERAL INFO

Title: 000266232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO4S
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: -1411.39176770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9505 -6.5056 0.6409 6.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9670 -138.5926 -137.2235 -20.7413 13.2246 10.5900

JOB |

Energies

Energy Value Units
SCF Done: -1411.39177509 Eh
Zero-point correction 0.322323 Eh
Thermal correction to Energy 0.347408 Eh
Thermal correction to Enthalpy 0.348352 Eh
Thermal correction to Gibbs Free Energy 0.262809 Eh
Sum of electronic and zero-point Energies -1411.069452 Eh
Sum of electronic and thermal Energies -1411.044368 Eh
Sum of electronic and thermal Enthalpies -1411.043423 Eh
Sum of electronic and thermal Free Energies -1411.128967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9531 6.5057 0.6320 6.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4611 -138.4863 -137.4470 -20.2546 -13.2408 -10.7603

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