GENERAL INFO

Title: 000147821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 1 O 3 S 1
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: -1298.31166667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0122 0.0197 0.2836 9.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6173 -125.5154 -135.7312 0.5754 -0.5120 -1.1579

JOB |

Energies

Energy Value Units
SCF Done: -1298.31159913 Eh
Zero-point correction 0.318726 Eh
Thermal correction to Energy 0.336534 Eh
Thermal correction to Enthalpy 0.337479 Eh
Thermal correction to Gibbs Free Energy 0.272923 Eh
Sum of electronic and zero-point Energies -1297.992873 Eh
Sum of electronic and thermal Energies -1297.975065 Eh
Sum of electronic and thermal Enthalpies -1297.974121 Eh
Sum of electronic and thermal Free Energies -1298.038677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0173 0.0213 -0.0022 9.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3477 -125.3874 -135.8413 -0.5729 0.1078 0.0181

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