GENERAL INFO

Title: 000049340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29830
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: -1298.15667339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7336 -5.6602 -1.4819 5.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1760 -143.6771 -130.7189 21.4990 17.2409 3.6003

JOB |

Energies

Energy Value Units
SCF Done: -1298.15667027 Eh
Zero-point correction 0.316740 Eh
Thermal correction to Energy 0.338272 Eh
Thermal correction to Enthalpy 0.339216 Eh
Thermal correction to Gibbs Free Energy 0.261099 Eh
Sum of electronic and zero-point Energies -1297.839930 Eh
Sum of electronic and thermal Energies -1297.818398 Eh
Sum of electronic and thermal Enthalpies -1297.817454 Eh
Sum of electronic and thermal Free Energies -1297.895571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8866 5.8253 -0.2270 5.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9282 -140.6174 -134.0203 -23.6604 -10.1696 6.1411

Report data Creative Commons License
This HTML file Creative Commons License