GENERAL INFO

Title: 000251586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O8S2
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: -2357.72343236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2440 -0.1803 -2.5895 10.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.9810 -222.6285 -210.7827 1.2122 18.0118 14.4545

JOB |

Energies

Energy Value Units
SCF Done: -2357.72334671 Eh
Zero-point correction 0.429355 Eh
Thermal correction to Energy 0.463998 Eh
Thermal correction to Enthalpy 0.464942 Eh
Thermal correction to Gibbs Free Energy 0.358733 Eh
Sum of electronic and zero-point Energies -2357.293991 Eh
Sum of electronic and thermal Energies -2357.259349 Eh
Sum of electronic and thermal Enthalpies -2357.258405 Eh
Sum of electronic and thermal Free Energies -2357.364614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2543 -1.4444 2.1063 10.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.6330 -232.3602 -200.7028 10.3971 -16.1771 -0.3013

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