GENERAL INFO

Title: 000218162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N2O5S2
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: -1517.59343413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9761 -2.9957 1.8307 8.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6332 -105.5822 -109.4789 -10.6580 3.7243 7.3455

JOB |

Energies

Energy Value Units
SCF Done: -1517.59338982 Eh
Zero-point correction 0.216892 Eh
Thermal correction to Energy 0.232981 Eh
Thermal correction to Enthalpy 0.233926 Eh
Thermal correction to Gibbs Free Energy 0.174129 Eh
Sum of electronic and zero-point Energies -1517.376498 Eh
Sum of electronic and thermal Energies -1517.360408 Eh
Sum of electronic and thermal Enthalpies -1517.359464 Eh
Sum of electronic and thermal Free Energies -1517.419261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6950 0.4640 -0.3630 8.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5790 -101.6550 -104.3009 -6.2014 0.1259 5.4257

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