GENERAL INFO

Title: 000229976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N4O2S
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: -1541.23264761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4484 7.1233 -3.0397 7.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7747 -149.5556 -174.0736 14.5382 -17.7552 3.7664

JOB |

Energies

Energy Value Units
SCF Done: -1541.23265328 Eh
Zero-point correction 0.383982 Eh
Thermal correction to Energy 0.410545 Eh
Thermal correction to Enthalpy 0.411489 Eh
Thermal correction to Gibbs Free Energy 0.323820 Eh
Sum of electronic and zero-point Energies -1540.848672 Eh
Sum of electronic and thermal Energies -1540.822108 Eh
Sum of electronic and thermal Enthalpies -1540.821164 Eh
Sum of electronic and thermal Free Energies -1540.908833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9796 7.6209 1.7452 7.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4729 -153.3270 -174.5371 -14.0023 -10.9137 -11.0685

Report data Creative Commons License
This HTML file Creative Commons License