GENERAL INFO

Title: 000229206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O3S2
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: -1727.00255747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7272 -3.1349 -5.7155 6.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9726 -158.6744 -145.6255 3.3191 -6.0446 -6.7798

JOB |

Energies

Energy Value Units
SCF Done: -1727.00262283 Eh
Zero-point correction 0.268277 Eh
Thermal correction to Energy 0.291493 Eh
Thermal correction to Enthalpy 0.292438 Eh
Thermal correction to Gibbs Free Energy 0.210679 Eh
Sum of electronic and zero-point Energies -1726.734346 Eh
Sum of electronic and thermal Energies -1726.711130 Eh
Sum of electronic and thermal Enthalpies -1726.710185 Eh
Sum of electronic and thermal Free Energies -1726.791944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6619 -2.5373 -6.0231 6.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9463 -157.1484 -147.4968 4.1964 -6.8872 -8.1944

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