GENERAL INFO

Title: 000299230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NOS
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: -1183.75202470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8717 -0.4248 -0.2467 2.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2780 -109.1173 -131.9970 -6.9931 -3.5405 1.7967

JOB |

Energies

Energy Value Units
SCF Done: -1183.75203069 Eh
Zero-point correction 0.273017 Eh
Thermal correction to Energy 0.290997 Eh
Thermal correction to Enthalpy 0.291941 Eh
Thermal correction to Gibbs Free Energy 0.225407 Eh
Sum of electronic and zero-point Energies -1183.479014 Eh
Sum of electronic and thermal Energies -1183.461034 Eh
Sum of electronic and thermal Enthalpies -1183.460090 Eh
Sum of electronic and thermal Free Energies -1183.526624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8950 -0.2960 -0.1510 2.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3421 -110.6314 -131.3011 -5.4623 -1.6975 4.7295

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