GENERAL INFO

Title: 000285192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O5S2
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: -1748.19317827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8833 9.8621 -2.9789 10.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6883 -139.8909 -141.7372 -3.1973 -6.1788 3.2273

JOB |

Energies

Energy Value Units
SCF Done: -1748.19311563 Eh
Zero-point correction 0.292668 Eh
Thermal correction to Energy 0.316438 Eh
Thermal correction to Enthalpy 0.317383 Eh
Thermal correction to Gibbs Free Energy 0.235561 Eh
Sum of electronic and zero-point Energies -1747.900448 Eh
Sum of electronic and thermal Energies -1747.876677 Eh
Sum of electronic and thermal Enthalpies -1747.875733 Eh
Sum of electronic and thermal Free Energies -1747.957554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2963 10.3699 0.6844 10.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4157 -141.8049 -139.7365 2.1055 -6.2920 2.4748

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