GENERAL INFO

Title: 000285724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N3O3S2
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: -1880.62935886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0274 -1.2348 0.1662 3.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1822 -143.6660 -164.7887 -18.5476 3.9866 8.2522

JOB |

Energies

Energy Value Units
SCF Done: -1880.62933316 Eh
Zero-point correction 0.319168 Eh
Thermal correction to Energy 0.344084 Eh
Thermal correction to Enthalpy 0.345029 Eh
Thermal correction to Gibbs Free Energy 0.258776 Eh
Sum of electronic and zero-point Energies -1880.310165 Eh
Sum of electronic and thermal Energies -1880.285249 Eh
Sum of electronic and thermal Enthalpies -1880.284305 Eh
Sum of electronic and thermal Free Energies -1880.370557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0692 -1.0936 0.3139 3.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1718 -140.6258 -168.4817 -18.9371 8.7065 3.1294

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