GENERAL INFO

Title: 000218154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O3S2
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: -1523.10256999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5153 -2.9313 -0.0422 3.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1595 -122.2510 -124.5952 -5.1670 -5.1445 -4.2919

JOB |

Energies

Energy Value Units
SCF Done: -1523.10242901 Eh
Zero-point correction 0.299223 Eh
Thermal correction to Energy 0.319883 Eh
Thermal correction to Enthalpy 0.320828 Eh
Thermal correction to Gibbs Free Energy 0.245806 Eh
Sum of electronic and zero-point Energies -1522.803206 Eh
Sum of electronic and thermal Energies -1522.782546 Eh
Sum of electronic and thermal Enthalpies -1522.781601 Eh
Sum of electronic and thermal Free Energies -1522.856623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7058 -2.4934 1.3266 3.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9677 -123.7892 -120.4774 -7.2997 -3.3589 -3.2016

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