GENERAL INFO

Title: 000161811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 N 2 O 7 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: -2277.85019794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3293 5.6206 4.8466 7.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2709 -215.6055 -221.8213 -3.2364 24.9019 3.0762

JOB |

Energies

Energy Value Units
SCF Done: -2277.85021337 Eh
Zero-point correction 0.338234 Eh
Thermal correction to Energy 0.367315 Eh
Thermal correction to Enthalpy 0.368260 Eh
Thermal correction to Gibbs Free Energy 0.279631 Eh
Sum of electronic and zero-point Energies -2277.511979 Eh
Sum of electronic and thermal Energies -2277.482898 Eh
Sum of electronic and thermal Enthalpies -2277.481954 Eh
Sum of electronic and thermal Free Energies -2277.570582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2373 -6.2595 -3.8048 7.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9850 -211.0127 -221.6232 -5.1321 -23.5441 6.7180

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