GENERAL INFO

Title: 000232875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O5S
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: -1734.67559088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4722 -1.2847 -4.4116 5.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2097 -164.6200 -177.5455 -7.3188 -7.4560 -3.1138

JOB |

Energies

Energy Value Units
SCF Done: -1734.67553337 Eh
Zero-point correction 0.423965 Eh
Thermal correction to Energy 0.453070 Eh
Thermal correction to Enthalpy 0.454015 Eh
Thermal correction to Gibbs Free Energy 0.357591 Eh
Sum of electronic and zero-point Energies -1734.251568 Eh
Sum of electronic and thermal Energies -1734.222463 Eh
Sum of electronic and thermal Enthalpies -1734.221519 Eh
Sum of electronic and thermal Free Energies -1734.317943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8969 -2.2773 4.9380 5.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5753 -161.3044 -174.6342 1.6146 -6.5570 -0.2102

Report data Creative Commons License
This HTML file Creative Commons License