GENERAL INFO

Title: 000229970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2OS
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: -1434.03127259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0327 -2.7061 -1.8963 3.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9600 -154.0467 -158.5210 2.2303 4.8086 4.1474

JOB |

Energies

Energy Value Units
SCF Done: -1434.03128025 Eh
Zero-point correction 0.407108 Eh
Thermal correction to Energy 0.431265 Eh
Thermal correction to Enthalpy 0.432210 Eh
Thermal correction to Gibbs Free Energy 0.352246 Eh
Sum of electronic and zero-point Energies -1433.624172 Eh
Sum of electronic and thermal Energies -1433.600015 Eh
Sum of electronic and thermal Enthalpies -1433.599071 Eh
Sum of electronic and thermal Free Energies -1433.679035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0010 2.6480 2.0081 3.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3419 -154.8899 -157.7882 -1.7709 -5.0292 4.3777

Report data Creative Commons License
This HTML file Creative Commons License