GENERAL INFO

Title: 000284083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO3S
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: -1258.91798137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7885 -7.9844 -3.3720 9.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0280 -126.6223 -122.7346 13.9609 3.3144 -1.3773

JOB |

Energies

Energy Value Units
SCF Done: -1258.91794841 Eh
Zero-point correction 0.286195 Eh
Thermal correction to Energy 0.307080 Eh
Thermal correction to Enthalpy 0.308024 Eh
Thermal correction to Gibbs Free Energy 0.232745 Eh
Sum of electronic and zero-point Energies -1258.631754 Eh
Sum of electronic and thermal Energies -1258.610868 Eh
Sum of electronic and thermal Enthalpies -1258.609924 Eh
Sum of electronic and thermal Free Energies -1258.685204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7183 8.6492 -3.0715 9.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1354 -129.7277 -122.4270 12.4481 -2.1936 1.2402

Report data Creative Commons License
This HTML file Creative Commons License