GENERAL INFO

Title: 000206169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N3OS
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: -1413.16999324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4231 -1.8832 2.9752 3.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2325 -135.1829 -155.0899 15.9395 12.6354 -1.9237

JOB |

Energies

Energy Value Units
SCF Done: -1413.17005124 Eh
Zero-point correction 0.413912 Eh
Thermal correction to Energy 0.437038 Eh
Thermal correction to Enthalpy 0.437982 Eh
Thermal correction to Gibbs Free Energy 0.359726 Eh
Sum of electronic and zero-point Energies -1412.756139 Eh
Sum of electronic and thermal Energies -1412.733013 Eh
Sum of electronic and thermal Enthalpies -1412.732069 Eh
Sum of electronic and thermal Free Energies -1412.810326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6780 1.5789 3.1018 3.5459

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4963 -142.0124 -154.7073 18.6715 -11.1317 5.7781

Report data Creative Commons License
This HTML file Creative Commons License