GENERAL INFO

Title: 000216518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N4O6S2
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: -2237.48090921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0138 -3.2683 -3.1494 4.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1189 -150.6949 -202.5136 9.6611 6.7348 4.6092

JOB |

Energies

Energy Value Units
SCF Done: -2237.48086256 Eh
Zero-point correction 0.359515 Eh
Thermal correction to Energy 0.389967 Eh
Thermal correction to Enthalpy 0.390911 Eh
Thermal correction to Gibbs Free Energy 0.291861 Eh
Sum of electronic and zero-point Energies -2237.121348 Eh
Sum of electronic and thermal Energies -2237.090896 Eh
Sum of electronic and thermal Enthalpies -2237.089951 Eh
Sum of electronic and thermal Free Energies -2237.189002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0054 0.8370 -3.2959 4.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1798 -230.1156 -199.6392 -2.9450 -9.9553 0.0695

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