GENERAL INFO

Title: 000222766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O2S2
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: -1498.46856554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7942 7.8844 -0.5799 8.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0580 -118.9163 -118.0392 -10.9877 3.2869 9.3684

JOB |

Energies

Energy Value Units
SCF Done: -1498.46859143 Eh
Zero-point correction 0.223022 Eh
Thermal correction to Energy 0.240839 Eh
Thermal correction to Enthalpy 0.241783 Eh
Thermal correction to Gibbs Free Energy 0.176142 Eh
Sum of electronic and zero-point Energies -1498.245569 Eh
Sum of electronic and thermal Energies -1498.227752 Eh
Sum of electronic and thermal Enthalpies -1498.226808 Eh
Sum of electronic and thermal Free Energies -1498.292450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0948 -7.5916 -1.7598 8.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4636 -116.3326 -118.6646 -12.3535 -8.1793 -8.6857

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