GENERAL INFO

Title: 000227722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O2S5
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: -2563.51966821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5561 -4.2718 -1.8861 4.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3222 -134.0751 -156.2144 -16.3814 16.0339 6.4252

JOB |

Energies

Energy Value Units
SCF Done: -2563.51965320 Eh
Zero-point correction 0.241134 Eh
Thermal correction to Energy 0.264860 Eh
Thermal correction to Enthalpy 0.265805 Eh
Thermal correction to Gibbs Free Energy 0.181613 Eh
Sum of electronic and zero-point Energies -2563.278519 Eh
Sum of electronic and thermal Energies -2563.254793 Eh
Sum of electronic and thermal Enthalpies -2563.253849 Eh
Sum of electronic and thermal Free Energies -2563.338040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0683 4.6747 -0.5104 4.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0189 -130.9458 -156.2513 -2.7590 -22.9750 -3.0563

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