GENERAL INFO

Title: 000271656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27N3O2S
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: -1451.54692379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9092 -3.0354 4.9475 6.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0415 -156.3565 -160.1859 -9.3740 6.3359 -6.8453

JOB |

Energies

Energy Value Units
SCF Done: -1451.54679806 Eh
Zero-point correction 0.429885 Eh
Thermal correction to Energy 0.456243 Eh
Thermal correction to Enthalpy 0.457188 Eh
Thermal correction to Gibbs Free Energy 0.370058 Eh
Sum of electronic and zero-point Energies -1451.116913 Eh
Sum of electronic and thermal Energies -1451.090555 Eh
Sum of electronic and thermal Enthalpies -1451.089610 Eh
Sum of electronic and thermal Free Energies -1451.176740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8529 1.8821 4.6773 6.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5483 -162.4646 -160.8324 -7.1606 -9.7084 2.9893

Report data Creative Commons License
This HTML file Creative Commons License