GENERAL INFO

Title: 000231858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139776
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: -2049.14856325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5384 3.4159 9.9184 10.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2636 -202.9888 -172.8349 5.6317 0.7976 -3.3587

JOB |

Energies

Energy Value Units
SCF Done: -2049.14849563 Eh
Zero-point correction 0.286186 Eh
Thermal correction to Energy 0.312054 Eh
Thermal correction to Enthalpy 0.312998 Eh
Thermal correction to Gibbs Free Energy 0.226838 Eh
Sum of electronic and zero-point Energies -2048.862310 Eh
Sum of electronic and thermal Energies -2048.836441 Eh
Sum of electronic and thermal Enthalpies -2048.835497 Eh
Sum of electronic and thermal Free Energies -2048.921657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9843 6.6314 -5.5270 10.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6594 -169.7031 -179.5730 15.4240 14.7280 -6.6572

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