GENERAL INFO

Title: 000004066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1281.58199391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5732 -0.4539 2.8639 3.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7970 -131.8016 -147.7050 2.9669 -9.0353 3.6761

JOB |

Energies

Energy Value Units
SCF Done: -1281.58191474 Eh
Zero-point correction 0.374294 Eh
Thermal correction to Energy 0.392226 Eh
Thermal correction to Enthalpy 0.393171 Eh
Thermal correction to Gibbs Free Energy 0.328231 Eh
Sum of electronic and zero-point Energies -1281.207621 Eh
Sum of electronic and thermal Energies -1281.189688 Eh
Sum of electronic and thermal Enthalpies -1281.188744 Eh
Sum of electronic and thermal Free Energies -1281.253683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6419 0.2194 -2.8534 3.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2275 -131.7507 -147.8002 -2.8762 8.9586 3.3214

Report data Creative Commons License
This HTML file Creative Commons License