GENERAL INFO

Title: 000236126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136662
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: -1335.00664079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3738 -6.1224 -0.3590 6.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4216 -140.3355 -136.8953 6.8527 0.9907 -0.4953

JOB |

Energies

Energy Value Units
SCF Done: -1335.00663274 Eh
Zero-point correction 0.299076 Eh
Thermal correction to Energy 0.320322 Eh
Thermal correction to Enthalpy 0.321266 Eh
Thermal correction to Gibbs Free Energy 0.242727 Eh
Sum of electronic and zero-point Energies -1334.707557 Eh
Sum of electronic and thermal Energies -1334.686311 Eh
Sum of electronic and thermal Enthalpies -1334.685367 Eh
Sum of electronic and thermal Free Energies -1334.763905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1435 6.2435 -0.3663 6.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0123 -138.9526 -136.9121 7.9305 -0.7302 0.5247

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