GENERAL INFO

Title: 000231909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N4O7S2
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: -2317.06994650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4579 3.5115 2.9722 6.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8314 -253.4186 -200.4260 -16.1926 26.0393 27.7663

JOB |

Energies

Energy Value Units
SCF Done: -2317.06999295 Eh
Zero-point correction 0.447432 Eh
Thermal correction to Energy 0.483088 Eh
Thermal correction to Enthalpy 0.484032 Eh
Thermal correction to Gibbs Free Energy 0.377092 Eh
Sum of electronic and zero-point Energies -2316.622561 Eh
Sum of electronic and thermal Energies -2316.586905 Eh
Sum of electronic and thermal Enthalpies -2316.585961 Eh
Sum of electronic and thermal Free Energies -2316.692901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8140 -3.2623 -2.6877 6.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3867 -252.8021 -200.8826 11.4749 -24.8651 31.2456

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