GENERAL INFO

Title: 000233920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O6S
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: -1272.10673817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4274 2.6116 -1.3714 3.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7909 -94.2623 -109.7173 -3.1044 6.2279 2.0686

JOB |

Energies

Energy Value Units
SCF Done: -1272.10664574 Eh
Zero-point correction 0.253714 Eh
Thermal correction to Energy 0.274519 Eh
Thermal correction to Enthalpy 0.275463 Eh
Thermal correction to Gibbs Free Energy 0.201458 Eh
Sum of electronic and zero-point Energies -1271.852932 Eh
Sum of electronic and thermal Energies -1271.832127 Eh
Sum of electronic and thermal Enthalpies -1271.831183 Eh
Sum of electronic and thermal Free Energies -1271.905188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6852 -2.8009 -0.2236 3.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6556 -98.5200 -105.9892 -2.1752 -6.4632 -6.9939

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