GENERAL INFO

Title: 000025349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -1318.69101297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1851 1.3879 3.1647 3.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4768 -141.1857 -141.8022 -4.1294 -5.1317 2.5910

JOB |

Energies

Energy Value Units
SCF Done: -1318.69093211 Eh
Zero-point correction 0.368260 Eh
Thermal correction to Energy 0.389815 Eh
Thermal correction to Enthalpy 0.390760 Eh
Thermal correction to Gibbs Free Energy 0.316231 Eh
Sum of electronic and zero-point Energies -1318.322673 Eh
Sum of electronic and thermal Energies -1318.301117 Eh
Sum of electronic and thermal Enthalpies -1318.300173 Eh
Sum of electronic and thermal Free Energies -1318.374701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2939 1.4046 3.1490 3.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0894 -140.4195 -141.4992 -4.8105 -4.5740 3.0930

Report data Creative Commons License
This HTML file Creative Commons License