GENERAL INFO

Title: 000034485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 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: -1378.86201827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3924 -3.2704 -3.8954 5.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5929 -150.9151 -157.9376 17.0573 8.2017 -10.5274

JOB |

Energies

Energy Value Units
SCF Done: -1378.86206717 Eh
Zero-point correction 0.402019 Eh
Thermal correction to Energy 0.426911 Eh
Thermal correction to Enthalpy 0.427855 Eh
Thermal correction to Gibbs Free Energy 0.347201 Eh
Sum of electronic and zero-point Energies -1378.460048 Eh
Sum of electronic and thermal Energies -1378.435156 Eh
Sum of electronic and thermal Enthalpies -1378.434212 Eh
Sum of electronic and thermal Free Energies -1378.514867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8871 -2.3548 4.3256 5.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4355 -141.1891 -159.7863 -17.5284 11.6587 6.7554

Report data Creative Commons License
This HTML file Creative Commons License