GENERAL INFO

Title: 000259006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O8S4
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: -3077.60723372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8711 -1.6317 -4.1932 10.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8085 -206.0325 -236.5942 -22.5422 -9.3819 -2.1433

JOB |

Energies

Energy Value Units
SCF Done: -3077.60714347 Eh
Zero-point correction 0.417778 Eh
Thermal correction to Energy 0.456200 Eh
Thermal correction to Enthalpy 0.457144 Eh
Thermal correction to Gibbs Free Energy 0.338441 Eh
Sum of electronic and zero-point Energies -3077.189366 Eh
Sum of electronic and thermal Energies -3077.150943 Eh
Sum of electronic and thermal Enthalpies -3077.149999 Eh
Sum of electronic and thermal Free Energies -3077.268703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0355 -2.3315 -3.3902 10.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6907 -211.9416 -233.7064 -22.8160 -13.1660 1.0384

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