GENERAL INFO

Title: 000230010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO4S
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: -1371.14335883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0308 0.3295 0.9639 1.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6747 -122.9726 -124.6701 -3.5599 11.8300 4.1776

JOB |

Energies

Energy Value Units
SCF Done: -1371.14331858 Eh
Zero-point correction 0.279087 Eh
Thermal correction to Energy 0.298748 Eh
Thermal correction to Enthalpy 0.299692 Eh
Thermal correction to Gibbs Free Energy 0.228553 Eh
Sum of electronic and zero-point Energies -1370.864231 Eh
Sum of electronic and thermal Energies -1370.844571 Eh
Sum of electronic and thermal Enthalpies -1370.843626 Eh
Sum of electronic and thermal Free Energies -1370.914765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3447 0.7377 0.6125 1.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0110 -117.2726 -137.0900 -0.5274 7.0032 5.9652

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