GENERAL INFO

Title: 000290203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N4OS
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: -1389.99881448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5637 -6.0402 0.0946 6.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0739 -133.0825 -154.6770 14.6168 -1.6013 0.3331

JOB |

Energies

Energy Value Units
SCF Done: -1389.99880671 Eh
Zero-point correction 0.369813 Eh
Thermal correction to Energy 0.393627 Eh
Thermal correction to Enthalpy 0.394571 Eh
Thermal correction to Gibbs Free Energy 0.314763 Eh
Sum of electronic and zero-point Energies -1389.628994 Eh
Sum of electronic and thermal Energies -1389.605180 Eh
Sum of electronic and thermal Enthalpies -1389.604235 Eh
Sum of electronic and thermal Free Energies -1389.684044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5114 6.0216 0.5437 6.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8913 -132.0862 -154.5825 -14.2642 0.6689 0.5668

Report data Creative Commons License
This HTML file Creative Commons License