GENERAL INFO

Title: 000234979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N2OPS
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: -1618.82338213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4922 1.1686 5.0537 5.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7801 -139.9626 -159.2832 6.3340 1.3374 1.2504

JOB |

Energies

Energy Value Units
SCF Done: -1618.82330946 Eh
Zero-point correction 0.306978 Eh
Thermal correction to Energy 0.328261 Eh
Thermal correction to Enthalpy 0.329205 Eh
Thermal correction to Gibbs Free Energy 0.252423 Eh
Sum of electronic and zero-point Energies -1618.516332 Eh
Sum of electronic and thermal Energies -1618.495048 Eh
Sum of electronic and thermal Enthalpies -1618.494104 Eh
Sum of electronic and thermal Free Energies -1618.570887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0499 2.1304 -4.7557 5.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7256 -135.3529 -156.2772 -7.2260 -0.0026 2.0179

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