GENERAL INFO

Title: Isofenphos_CONF136_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388323
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H24NO4PS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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: -1681.71493494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2426 0.8802 2.9158 3.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4729 -150.5000 -149.4852 -17.7857 1.8365 -1.6649

JOB |

Energies

Energy Value Units
SCF Done: -1681.71493494 Eh
Zero-point correction 0.379677 Eh
Thermal correction to Energy 0.404652 Eh
Thermal correction to Enthalpy 0.405596 Eh
Thermal correction to Gibbs Free Energy 0.323227 Eh
Sum of electronic and zero-point Energies -1681.335258 Eh
Sum of electronic and thermal Energies -1681.310283 Eh
Sum of electronic and thermal Enthalpies -1681.309339 Eh
Sum of electronic and thermal Free Energies -1681.391708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2426 0.8802 2.9158 3.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4729 -150.5000 -149.4852 -17.7857 1.8365 -1.6649

JOB |

Energies

Energy Value Units
SCF Done: -1681.71493494 Eh

Energy Value Units
HF -1681.7149349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2426 0.8802 2.9158 3.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4729 -150.5000 -149.4852 -17.7857 1.8365 -1.6649

JOB |

Energies

Energy Value Units
SCF Done: -1681.71493494 Eh

Energy Value Units
HF -1681.7149349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2426 0.8802 2.9158 3.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4729 -150.5000 -149.4852 -17.7857 1.8365 -1.6649

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1681.81422037 Eh

Energy Value Units
HF -1681.8142204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2145 0.9681 2.7454 3.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6757 -150.1244 -148.6509 -17.5371 1.6392 -1.7505

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