GENERAL INFO

Title: 000219185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NOS
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: -1220.60340330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3777 -0.3929 1.6535 3.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7250 -116.4167 -130.6513 10.2583 -5.7732 5.5717

JOB |

Energies

Energy Value Units
SCF Done: -1220.60339583 Eh
Zero-point correction 0.257007 Eh
Thermal correction to Energy 0.273798 Eh
Thermal correction to Enthalpy 0.274742 Eh
Thermal correction to Gibbs Free Energy 0.212649 Eh
Sum of electronic and zero-point Energies -1220.346388 Eh
Sum of electronic and thermal Energies -1220.329598 Eh
Sum of electronic and thermal Enthalpies -1220.328654 Eh
Sum of electronic and thermal Free Energies -1220.390746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3858 -0.4028 -1.6345 3.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2513 -116.5022 -130.2782 -10.4093 -5.3738 -5.4314

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