GENERAL INFO

Title: 000131729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 O 3 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: -1546.23850748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7393 1.3317 -0.7884 1.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3642 -167.6233 -171.9090 1.0916 5.8059 -2.4208

JOB |

Energies

Energy Value Units
SCF Done: -1546.23843374 Eh
Zero-point correction 0.409879 Eh
Thermal correction to Energy 0.435669 Eh
Thermal correction to Enthalpy 0.436613 Eh
Thermal correction to Gibbs Free Energy 0.350833 Eh
Sum of electronic and zero-point Energies -1545.828555 Eh
Sum of electronic and thermal Energies -1545.802765 Eh
Sum of electronic and thermal Enthalpies -1545.801821 Eh
Sum of electronic and thermal Free Energies -1545.887601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7129 1.4547 0.5617 1.7146

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4149 -167.3852 -172.0843 0.2871 6.9907 1.7128

Report data Creative Commons License
This HTML file Creative Commons License