GENERAL INFO

Title: 000225912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O6S2
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: -2049.13890829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3349 1.9690 -3.1787 3.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2960 -164.5929 -182.4450 -8.4185 -0.6848 -22.2696

JOB |

Energies

Energy Value Units
SCF Done: -2049.13900365 Eh
Zero-point correction 0.285886 Eh
Thermal correction to Energy 0.312504 Eh
Thermal correction to Enthalpy 0.313448 Eh
Thermal correction to Gibbs Free Energy 0.226556 Eh
Sum of electronic and zero-point Energies -2048.853118 Eh
Sum of electronic and thermal Energies -2048.826500 Eh
Sum of electronic and thermal Enthalpies -2048.825556 Eh
Sum of electronic and thermal Free Energies -2048.912448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5283 2.5229 2.6565 3.9696

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4700 -156.0628 -193.8546 2.8885 5.1104 13.9524

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