GENERAL INFO

Title: 000117024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 2 O 5 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: -1733.26274804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4327 6.1497 0.2832 8.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1794 -197.2765 -191.4893 -16.3748 8.0748 1.8850

JOB |

Energies

Energy Value Units
SCF Done: -1733.26284171 Eh
Zero-point correction 0.398041 Eh
Thermal correction to Energy 0.426157 Eh
Thermal correction to Enthalpy 0.427101 Eh
Thermal correction to Gibbs Free Energy 0.338485 Eh
Sum of electronic and zero-point Energies -1732.864801 Eh
Sum of electronic and thermal Energies -1732.836685 Eh
Sum of electronic and thermal Enthalpies -1732.835740 Eh
Sum of electronic and thermal Free Energies -1732.924357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7954 -4.2128 0.8673 8.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3340 -200.7722 -190.8160 4.0902 -9.1100 -1.9946

Report data Creative Commons License
This HTML file Creative Commons License