GENERAL INFO

Title: 000241668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147051
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: -2239.92811647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 12.2024 0.0021 12.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6944 -186.3992 -194.1442 0.0040 23.0299 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -2239.92812462 Eh
Zero-point correction 0.405361 Eh
Thermal correction to Energy 0.438317 Eh
Thermal correction to Enthalpy 0.439261 Eh
Thermal correction to Gibbs Free Energy 0.336523 Eh
Sum of electronic and zero-point Energies -2239.522764 Eh
Sum of electronic and thermal Energies -2239.489808 Eh
Sum of electronic and thermal Enthalpies -2239.488864 Eh
Sum of electronic and thermal Free Energies -2239.591602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 12.2023 0.0004 12.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7955 -186.9936 -196.0389 -0.0028 20.8108 0.0006

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