GENERAL INFO

Title: 000245669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O8S2
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: -1859.47641594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7371 3.5710 -0.2013 3.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6707 -140.1454 -141.4258 10.9871 8.6543 -10.2361

JOB |

Energies

Energy Value Units
SCF Done: -1859.47641542 Eh
Zero-point correction 0.289676 Eh
Thermal correction to Energy 0.315003 Eh
Thermal correction to Enthalpy 0.315947 Eh
Thermal correction to Gibbs Free Energy 0.232989 Eh
Sum of electronic and zero-point Energies -1859.186739 Eh
Sum of electronic and thermal Energies -1859.161412 Eh
Sum of electronic and thermal Enthalpies -1859.160468 Eh
Sum of electronic and thermal Free Energies -1859.243427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5633 3.2773 -0.3943 3.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2054 -135.6423 -140.3756 6.4273 10.8462 -8.8852

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