GENERAL INFO

Title: 000225952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO3S
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: -1492.23801060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7783 1.8736 0.0403 3.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3142 -130.1621 -167.0711 -1.6986 2.7581 -1.8715

JOB |

Energies

Energy Value Units
SCF Done: -1492.23791647 Eh
Zero-point correction 0.413064 Eh
Thermal correction to Energy 0.439996 Eh
Thermal correction to Enthalpy 0.440940 Eh
Thermal correction to Gibbs Free Energy 0.352099 Eh
Sum of electronic and zero-point Energies -1491.824853 Eh
Sum of electronic and thermal Energies -1491.797920 Eh
Sum of electronic and thermal Enthalpies -1491.796976 Eh
Sum of electronic and thermal Free Energies -1491.885817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3205 -0.4116 0.1767 3.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2979 -136.4182 -167.1329 -8.5536 -3.2618 2.8559

Report data Creative Commons License
This HTML file Creative Commons License