GENERAL INFO

Title: 000230712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO3S
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: -1333.86126021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1491 4.8988 -0.0032 5.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3048 -133.8048 -137.1959 -2.0186 -0.0018 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -1333.86126903 Eh
Zero-point correction 0.276362 Eh
Thermal correction to Energy 0.296196 Eh
Thermal correction to Enthalpy 0.297140 Eh
Thermal correction to Gibbs Free Energy 0.226104 Eh
Sum of electronic and zero-point Energies -1333.584907 Eh
Sum of electronic and thermal Energies -1333.565073 Eh
Sum of electronic and thermal Enthalpies -1333.564129 Eh
Sum of electronic and thermal Free Energies -1333.635165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0561 4.9385 -0.0016 5.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9745 -132.9851 -137.1958 2.4339 -0.0096 0.0033

Report data Creative Commons License
This HTML file Creative Commons License