GENERAL INFO

Title: 000083007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1809.46264137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4669 2.5176 -1.3580 3.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6859 -194.5403 -197.0839 -5.7596 -4.7551 14.2936

JOB |

Energies

Energy Value Units
SCF Done: -1809.46263815 Eh
Zero-point correction 0.410223 Eh
Thermal correction to Energy 0.439703 Eh
Thermal correction to Enthalpy 0.440647 Eh
Thermal correction to Gibbs Free Energy 0.347536 Eh
Sum of electronic and zero-point Energies -1809.052416 Eh
Sum of electronic and thermal Energies -1809.022935 Eh
Sum of electronic and thermal Enthalpies -1809.021991 Eh
Sum of electronic and thermal Free Energies -1809.115102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4830 -2.4645 1.4356 3.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1059 -192.3647 -198.4963 6.2572 3.7392 13.8589

Report data Creative Commons License
This HTML file Creative Commons License