GENERAL INFO

Title: 000266852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO3S
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: -1335.03475413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3019 -4.1062 -4.4629 7.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3629 -135.1776 -141.2473 10.9866 -9.6567 -7.8913

JOB |

Energies

Energy Value Units
SCF Done: -1335.03474633 Eh
Zero-point correction 0.299797 Eh
Thermal correction to Energy 0.320700 Eh
Thermal correction to Enthalpy 0.321644 Eh
Thermal correction to Gibbs Free Energy 0.247555 Eh
Sum of electronic and zero-point Energies -1334.734949 Eh
Sum of electronic and thermal Energies -1334.714047 Eh
Sum of electronic and thermal Enthalpies -1334.713103 Eh
Sum of electronic and thermal Free Energies -1334.787191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6524 3.4241 -4.6820 7.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0755 -134.7437 -142.6306 10.7880 10.1688 6.1423

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