GENERAL INFO

Title: 000212566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O6S2
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: -2170.92726713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0680 3.5458 -1.5311 3.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0374 -194.8724 -208.3150 24.7764 59.1220 -14.2844

JOB |

Energies

Energy Value Units
SCF Done: -2170.92717856 Eh
Zero-point correction 0.443685 Eh
Thermal correction to Energy 0.475825 Eh
Thermal correction to Enthalpy 0.476769 Eh
Thermal correction to Gibbs Free Energy 0.374912 Eh
Sum of electronic and zero-point Energies -2170.483493 Eh
Sum of electronic and thermal Energies -2170.451353 Eh
Sum of electronic and thermal Enthalpies -2170.450409 Eh
Sum of electronic and thermal Free Energies -2170.552266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2177 3.8522 -0.2006 3.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5181 -182.2180 -213.0304 2.9392 65.1402 -0.9940

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