GENERAL INFO

Title: 000290753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182400
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: -1335.22259068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1401 1.4739 0.2918 3.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1349 -121.7388 -126.3241 -3.1320 -5.5955 1.3159

JOB |

Energies

Energy Value Units
SCF Done: -1335.22255138 Eh
Zero-point correction 0.302599 Eh
Thermal correction to Energy 0.323492 Eh
Thermal correction to Enthalpy 0.324436 Eh
Thermal correction to Gibbs Free Energy 0.249114 Eh
Sum of electronic and zero-point Energies -1334.919952 Eh
Sum of electronic and thermal Energies -1334.899059 Eh
Sum of electronic and thermal Enthalpies -1334.898115 Eh
Sum of electronic and thermal Free Energies -1334.973438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9481 -1.6381 0.8655 3.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1087 -123.7839 -125.4738 -4.9710 7.4956 -1.6173

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