GENERAL INFO

Title: 000029077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 4 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: -1527.91276964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9777 4.5987 2.6406 8.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5469 -148.9392 -163.7697 19.7884 14.8341 -3.4926

JOB |

Energies

Energy Value Units
SCF Done: -1527.91267004 Eh
Zero-point correction 0.385994 Eh
Thermal correction to Energy 0.412839 Eh
Thermal correction to Enthalpy 0.413783 Eh
Thermal correction to Gibbs Free Energy 0.327475 Eh
Sum of electronic and zero-point Energies -1527.526676 Eh
Sum of electronic and thermal Energies -1527.499831 Eh
Sum of electronic and thermal Enthalpies -1527.498887 Eh
Sum of electronic and thermal Free Energies -1527.585195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9085 -3.9213 3.7010 8.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6655 -149.4989 -164.5345 16.3087 -17.5125 0.5400

Report data Creative Commons License
This HTML file Creative Commons License