GENERAL INFO

Title: 000073992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 N 2 O 9 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: -2581.58560868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4229 -2.3087 2.8467 9.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0669 -274.1305 -248.4134 -3.2128 20.1504 4.5816

JOB |

Energies

Energy Value Units
SCF Done: -2581.58554591 Eh
Zero-point correction 0.390787 Eh
Thermal correction to Energy 0.425844 Eh
Thermal correction to Enthalpy 0.426788 Eh
Thermal correction to Gibbs Free Energy 0.320137 Eh
Sum of electronic and zero-point Energies -2581.194759 Eh
Sum of electronic and thermal Energies -2581.159702 Eh
Sum of electronic and thermal Enthalpies -2581.158758 Eh
Sum of electronic and thermal Free Energies -2581.265408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2740 -2.8894 2.7529 9.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.8416 -274.4144 -248.1566 -0.2799 18.5452 4.4277

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