GENERAL INFO

Title: 000198830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 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: -1034.80535264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8003 0.1416 0.0779 0.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5648 -106.3905 -111.2769 0.0162 5.1044 1.8362

JOB |

Energies

Energy Value Units
SCF Done: -1034.80537905 Eh
Zero-point correction 0.300022 Eh
Thermal correction to Energy 0.316946 Eh
Thermal correction to Enthalpy 0.317890 Eh
Thermal correction to Gibbs Free Energy 0.252683 Eh
Sum of electronic and zero-point Energies -1034.505357 Eh
Sum of electronic and thermal Energies -1034.488433 Eh
Sum of electronic and thermal Enthalpies -1034.487489 Eh
Sum of electronic and thermal Free Energies -1034.552696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7945 0.1742 0.0698 0.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3501 -105.7774 -111.5222 1.1852 5.0959 0.7356

Report data Creative Commons License
This HTML file Creative Commons License