GENERAL INFO

Title: 000117534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 N 2 O 8 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: -2275.69999765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3345 4.4873 -2.4765 6.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0054 -193.1526 -194.6542 6.9633 -7.0223 4.8376

JOB |

Energies

Energy Value Units
SCF Done: -2275.69999356 Eh
Zero-point correction 0.308763 Eh
Thermal correction to Energy 0.337960 Eh
Thermal correction to Enthalpy 0.338905 Eh
Thermal correction to Gibbs Free Energy 0.247087 Eh
Sum of electronic and zero-point Energies -2275.391231 Eh
Sum of electronic and thermal Energies -2275.362033 Eh
Sum of electronic and thermal Enthalpies -2275.361089 Eh
Sum of electronic and thermal Free Energies -2275.452907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4553 -4.4908 2.2451 6.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7196 -191.3930 -193.9737 -4.8110 5.8637 4.0603

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