GENERAL INFO

Title: 000286916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O10S2
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: -2387.70987539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3128 3.3894 1.1811 3.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.7084 -214.1522 -217.8098 18.1358 -16.1295 10.6618

JOB |

Energies

Energy Value Units
SCF Done: -2387.70978192 Eh
Zero-point correction 0.307279 Eh
Thermal correction to Energy 0.338677 Eh
Thermal correction to Enthalpy 0.339621 Eh
Thermal correction to Gibbs Free Energy 0.240246 Eh
Sum of electronic and zero-point Energies -2387.402503 Eh
Sum of electronic and thermal Energies -2387.371105 Eh
Sum of electronic and thermal Enthalpies -2387.370161 Eh
Sum of electronic and thermal Free Energies -2387.469536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5114 -2.1395 2.4731 3.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.8795 -210.2130 -210.5187 9.9997 13.6462 -6.1426

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