GENERAL INFO

Title: 000239517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21N3O12S3
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: -2728.55361604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0832 2.1392 4.0325 4.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4814 -209.1246 -197.1142 -7.4018 0.2755 2.0632

JOB |

Energies

Energy Value Units
SCF Done: -2728.55333266 Eh
Zero-point correction 0.360479 Eh
Thermal correction to Energy 0.395217 Eh
Thermal correction to Enthalpy 0.396161 Eh
Thermal correction to Gibbs Free Energy 0.292290 Eh
Sum of electronic and zero-point Energies -2728.192854 Eh
Sum of electronic and thermal Energies -2728.158115 Eh
Sum of electronic and thermal Enthalpies -2728.157171 Eh
Sum of electronic and thermal Free Energies -2728.261042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1376 -3.5745 -2.6036 4.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2454 -202.9506 -199.1339 8.3808 3.5128 2.7864

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