GENERAL INFO

Title: 000181455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 N 2 O 7 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: -1918.23534483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7664 3.2674 -3.0572 5.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1305 -201.4826 -175.2660 11.7343 1.8759 12.0844

JOB |

Energies

Energy Value Units
SCF Done: -1918.23533509 Eh
Zero-point correction 0.344904 Eh
Thermal correction to Energy 0.373607 Eh
Thermal correction to Enthalpy 0.374551 Eh
Thermal correction to Gibbs Free Energy 0.282280 Eh
Sum of electronic and zero-point Energies -1917.890431 Eh
Sum of electronic and thermal Energies -1917.861728 Eh
Sum of electronic and thermal Enthalpies -1917.860784 Eh
Sum of electronic and thermal Free Energies -1917.953055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3401 -0.5294 -4.7717 5.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7875 -173.1195 -206.6197 9.1545 -10.3971 8.9668

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