GENERAL INFO

Title: 000005574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 S 1
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: -1205.46779515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0555 -0.5711 -2.2016 3.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8926 -123.3586 -137.2305 3.4798 -5.8397 4.7031

JOB |

Energies

Energy Value Units
SCF Done: -1205.46781703 Eh
Zero-point correction 0.356859 Eh
Thermal correction to Energy 0.377188 Eh
Thermal correction to Enthalpy 0.378132 Eh
Thermal correction to Gibbs Free Energy 0.306778 Eh
Sum of electronic and zero-point Energies -1205.110958 Eh
Sum of electronic and thermal Energies -1205.090629 Eh
Sum of electronic and thermal Enthalpies -1205.089685 Eh
Sum of electronic and thermal Free Energies -1205.161039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1211 -0.5605 -2.1411 3.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4536 -122.4521 -137.3646 3.0527 -6.2378 3.5298

Report data Creative Commons License
This HTML file Creative Commons License