GENERAL INFO

Title: 000290163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO2S
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: -1219.64196967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7789 -1.4240 0.0862 1.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7892 -134.7496 -119.3942 3.9281 -1.7814 -2.2627

JOB |

Energies

Energy Value Units
SCF Done: -1219.64196231 Eh
Zero-point correction 0.249359 Eh
Thermal correction to Energy 0.266305 Eh
Thermal correction to Enthalpy 0.267249 Eh
Thermal correction to Gibbs Free Energy 0.201898 Eh
Sum of electronic and zero-point Energies -1219.392604 Eh
Sum of electronic and thermal Energies -1219.375657 Eh
Sum of electronic and thermal Enthalpies -1219.374713 Eh
Sum of electronic and thermal Free Energies -1219.440064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7662 -1.4338 -0.0023 1.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7682 -134.2095 -119.7692 3.7296 -1.4554 -3.1780

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