GENERAL INFO

Title: 000214686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO2S
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: -1147.10928026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6406 -0.7411 1.0997 1.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2718 -108.4415 -119.2750 1.2359 -3.7477 -0.4149

JOB |

Energies

Energy Value Units
SCF Done: -1147.10923568 Eh
Zero-point correction 0.306997 Eh
Thermal correction to Energy 0.324010 Eh
Thermal correction to Enthalpy 0.324954 Eh
Thermal correction to Gibbs Free Energy 0.259782 Eh
Sum of electronic and zero-point Energies -1146.802239 Eh
Sum of electronic and thermal Energies -1146.785226 Eh
Sum of electronic and thermal Enthalpies -1146.784282 Eh
Sum of electronic and thermal Free Energies -1146.849454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6354 -0.6679 1.1481 1.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2778 -108.7054 -119.0222 0.8972 -4.0263 -0.9724

Report data Creative Commons License
This HTML file Creative Commons License