GENERAL INFO

Title: 000279365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H23NO4S
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: -1908.69557829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8110 -0.9920 2.0186 2.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9063 -203.6020 -207.4451 6.8181 -12.2461 1.7792

JOB |

Energies

Energy Value Units
SCF Done: -1908.69561181 Eh
Zero-point correction 0.448793 Eh
Thermal correction to Energy 0.479803 Eh
Thermal correction to Enthalpy 0.480747 Eh
Thermal correction to Gibbs Free Energy 0.382184 Eh
Sum of electronic and zero-point Energies -1908.246818 Eh
Sum of electronic and thermal Energies -1908.215809 Eh
Sum of electronic and thermal Enthalpies -1908.214865 Eh
Sum of electronic and thermal Free Energies -1908.313428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1651 1.7235 0.8254 2.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0794 -204.1615 -208.4722 10.3970 -1.4992 -6.0895

Report data Creative Commons License
This HTML file Creative Commons License