GENERAL INFO

Title: 000285177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O3S2
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: -1519.53847875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2676 4.3723 -0.8533 4.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7677 -132.6782 -114.2131 -18.7856 -0.1671 5.6241

JOB |

Energies

Energy Value Units
SCF Done: -1519.53848583 Eh
Zero-point correction 0.228993 Eh
Thermal correction to Energy 0.247777 Eh
Thermal correction to Enthalpy 0.248721 Eh
Thermal correction to Gibbs Free Energy 0.178586 Eh
Sum of electronic and zero-point Energies -1519.309493 Eh
Sum of electronic and thermal Energies -1519.290709 Eh
Sum of electronic and thermal Enthalpies -1519.289764 Eh
Sum of electronic and thermal Free Energies -1519.359899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3575 4.2620 1.2730 4.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7127 -126.6924 -115.5493 24.5575 4.0491 -6.4180

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