GENERAL INFO

Title: 000244715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N4O6S2
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: -2239.93984780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0590 -4.0445 4.7877 6.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3511 -200.2467 -201.1035 4.7436 11.1516 6.1804

JOB |

Energies

Energy Value Units
SCF Done: -2239.93978355 Eh
Zero-point correction 0.405510 Eh
Thermal correction to Energy 0.437012 Eh
Thermal correction to Enthalpy 0.437956 Eh
Thermal correction to Gibbs Free Energy 0.339008 Eh
Sum of electronic and zero-point Energies -2239.534273 Eh
Sum of electronic and thermal Energies -2239.502772 Eh
Sum of electronic and thermal Enthalpies -2239.501828 Eh
Sum of electronic and thermal Free Energies -2239.600775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9367 5.6629 -3.9617 6.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0499 -202.4689 -199.9052 -4.1714 -11.9281 0.0670

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