GENERAL INFO

Title: 000294713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO4S
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: -1372.12603386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2711 1.8262 5.2685 6.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0163 -132.8134 -143.0974 11.1296 5.5289 -6.4080

JOB |

Energies

Energy Value Units
SCF Done: -1372.12608817 Eh
Zero-point correction 0.296594 Eh
Thermal correction to Energy 0.317914 Eh
Thermal correction to Enthalpy 0.318858 Eh
Thermal correction to Gibbs Free Energy 0.243296 Eh
Sum of electronic and zero-point Energies -1371.829494 Eh
Sum of electronic and thermal Energies -1371.808175 Eh
Sum of electronic and thermal Enthalpies -1371.807230 Eh
Sum of electronic and thermal Free Energies -1371.882792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5404 -2.4749 -4.8651 6.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8856 -137.6851 -140.3562 -7.5833 -2.5942 -7.8487

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