GENERAL INFO

Title: 000160798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 19 N 5 O 5 S 2
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: -2445.72669232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9204 2.8734 0.5497 4.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.5925 -212.9218 -244.6973 11.8030 2.6971 11.7185

JOB |

Energies

Energy Value Units
SCF Done: -2445.72668809 Eh
Zero-point correction 0.401267 Eh
Thermal correction to Energy 0.435141 Eh
Thermal correction to Enthalpy 0.436085 Eh
Thermal correction to Gibbs Free Energy 0.331292 Eh
Sum of electronic and zero-point Energies -2445.325421 Eh
Sum of electronic and thermal Energies -2445.291547 Eh
Sum of electronic and thermal Enthalpies -2445.290603 Eh
Sum of electronic and thermal Free Energies -2445.395396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0458 2.7388 0.2423 4.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.8711 -207.5573 -248.5165 -9.0803 -1.3540 -0.4654

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