GENERAL INFO

Title: 000139116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 3 O 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: -1376.29649389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0157 -4.0905 -0.6741 4.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3096 -166.9296 -144.4188 6.8694 -8.8839 7.8566

JOB |

Energies

Energy Value Units
SCF Done: -1376.29647995 Eh
Zero-point correction 0.426722 Eh
Thermal correction to Energy 0.450529 Eh
Thermal correction to Enthalpy 0.451473 Eh
Thermal correction to Gibbs Free Energy 0.371272 Eh
Sum of electronic and zero-point Energies -1375.869758 Eh
Sum of electronic and thermal Energies -1375.845951 Eh
Sum of electronic and thermal Enthalpies -1375.845007 Eh
Sum of electronic and thermal Free Energies -1375.925208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2063 -4.0644 -0.7885 4.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0900 -166.1336 -144.0936 8.2081 -9.0427 6.6828

Report data Creative Commons License
This HTML file Creative Commons License