GENERAL INFO

Title: 000258942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N2OPS
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: -1540.34649267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5787 -3.5895 0.2950 4.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4285 -144.5658 -113.6485 5.0332 1.4662 3.6216

JOB |

Energies

Energy Value Units
SCF Done: -1540.34645372 Eh
Zero-point correction 0.253383 Eh
Thermal correction to Energy 0.270189 Eh
Thermal correction to Enthalpy 0.271133 Eh
Thermal correction to Gibbs Free Energy 0.208104 Eh
Sum of electronic and zero-point Energies -1540.093071 Eh
Sum of electronic and thermal Energies -1540.076265 Eh
Sum of electronic and thermal Enthalpies -1540.075320 Eh
Sum of electronic and thermal Free Energies -1540.138350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8046 2.2677 0.0179 4.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1929 -140.8425 -113.1329 0.7674 0.5444 0.6077

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