GENERAL INFO

Title: 000114316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1283.97407801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0854 -3.9562 -0.5708 3.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0291 -135.6608 -151.1103 3.6814 1.5871 -2.5248

JOB |

Energies

Energy Value Units
SCF Done: -1283.97395849 Eh
Zero-point correction 0.412030 Eh
Thermal correction to Energy 0.434281 Eh
Thermal correction to Enthalpy 0.435225 Eh
Thermal correction to Gibbs Free Energy 0.361581 Eh
Sum of electronic and zero-point Energies -1283.561929 Eh
Sum of electronic and thermal Energies -1283.539677 Eh
Sum of electronic and thermal Enthalpies -1283.538733 Eh
Sum of electronic and thermal Free Energies -1283.612377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4938 3.6786 0.4757 3.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2934 -133.2719 -150.9951 -2.2954 -2.2017 -2.1826

Report data Creative Commons License
This HTML file Creative Commons License