GENERAL INFO

Title: 000284483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO4S
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: -1257.97446726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1936 -1.6946 -1.1565 2.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0874 -127.7079 -126.0434 -6.2205 6.8672 -6.3237

JOB |

Energies

Energy Value Units
SCF Done: -1257.97443241 Eh
Zero-point correction 0.283119 Eh
Thermal correction to Energy 0.301257 Eh
Thermal correction to Enthalpy 0.302201 Eh
Thermal correction to Gibbs Free Energy 0.234723 Eh
Sum of electronic and zero-point Energies -1257.691314 Eh
Sum of electronic and thermal Energies -1257.673175 Eh
Sum of electronic and thermal Enthalpies -1257.672231 Eh
Sum of electronic and thermal Free Energies -1257.739710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3691 0.5356 1.9552 2.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4452 -118.0763 -132.2357 11.1503 0.9141 -0.4791

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