GENERAL INFO

Title: 000258293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO4S
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: -1410.28820586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8898 -0.9610 -4.6225 4.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9937 -135.0450 -144.4431 -1.7664 1.2244 -2.8894

JOB |

Energies

Energy Value Units
SCF Done: -1410.28809416 Eh
Zero-point correction 0.303966 Eh
Thermal correction to Energy 0.325831 Eh
Thermal correction to Enthalpy 0.326775 Eh
Thermal correction to Gibbs Free Energy 0.251773 Eh
Sum of electronic and zero-point Energies -1409.984128 Eh
Sum of electronic and thermal Energies -1409.962263 Eh
Sum of electronic and thermal Enthalpies -1409.961319 Eh
Sum of electronic and thermal Free Energies -1410.036321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7630 2.4352 -4.0714 4.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8191 -137.8371 -142.3148 0.1411 -0.2214 5.1220

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