GENERAL INFO

Title: edifenphos_CONF233_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398521
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H15O2PS2
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: -1831.06764731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5867 -0.5209 0.1619 1.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3946 -130.8478 -131.9916 -7.6591 -0.8562 -0.2757

JOB |

Energies

Energy Value Units
SCF Done: -1831.06764731 Eh
Zero-point correction 0.260654 Eh
Thermal correction to Energy 0.280004 Eh
Thermal correction to Enthalpy 0.280948 Eh
Thermal correction to Gibbs Free Energy 0.208974 Eh
Sum of electronic and zero-point Energies -1830.806993 Eh
Sum of electronic and thermal Energies -1830.787643 Eh
Sum of electronic and thermal Enthalpies -1830.786699 Eh
Sum of electronic and thermal Free Energies -1830.858674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5867 -0.5209 0.1619 1.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3946 -130.8478 -131.9916 -7.6591 -0.8562 -0.2757

JOB |

Energies

Energy Value Units
SCF Done: -1831.06764731 Eh

Energy Value Units
HF -1831.0676473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5867 -0.5209 0.1619 1.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3946 -130.8478 -131.9916 -7.6591 -0.8562 -0.2757

JOB |

Energies

Energy Value Units
SCF Done: -1831.06764731 Eh

Energy Value Units
HF -1831.0676473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5867 -0.5209 0.1619 1.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3946 -130.8478 -131.9916 -7.6591 -0.8562 -0.2757

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1831.16047414 Eh

Energy Value Units
HF -1831.1604741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5126 -0.4529 0.0557 1.5800

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4854 -130.0407 -131.4322 -7.3305 -0.7835 -0.5305

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