GENERAL INFO

Title: 000295494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O6S2
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: -2210.23366883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0490 -2.5233 4.1320 4.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8928 -185.9422 -208.4754 16.5417 -3.0871 15.4666

JOB |

Energies

Energy Value Units
SCF Done: -2210.23358753 Eh
Zero-point correction 0.467750 Eh
Thermal correction to Energy 0.502825 Eh
Thermal correction to Enthalpy 0.503770 Eh
Thermal correction to Gibbs Free Energy 0.397669 Eh
Sum of electronic and zero-point Energies -2209.765838 Eh
Sum of electronic and thermal Energies -2209.730762 Eh
Sum of electronic and thermal Enthalpies -2209.729818 Eh
Sum of electronic and thermal Free Energies -2209.835918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8820 -3.6198 3.2661 4.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9897 -195.1752 -196.0826 13.8643 1.0390 20.5584

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