GENERAL INFO

Title: 000033331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1346.45437179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1655 1.4965 1.2214 2.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6420 -147.7885 -161.0451 -5.0123 -3.2135 -0.7111

JOB |

Energies

Energy Value Units
SCF Done: -1346.45440167 Eh
Zero-point correction 0.479101 Eh
Thermal correction to Energy 0.505279 Eh
Thermal correction to Enthalpy 0.506223 Eh
Thermal correction to Gibbs Free Energy 0.421648 Eh
Sum of electronic and zero-point Energies -1345.975300 Eh
Sum of electronic and thermal Energies -1345.949123 Eh
Sum of electronic and thermal Enthalpies -1345.948179 Eh
Sum of electronic and thermal Free Energies -1346.032754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1559 -1.5981 1.0944 2.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7511 -148.8004 -159.9388 -5.5094 3.9956 0.3926

Report data Creative Commons License
This HTML file Creative Commons License