GENERAL INFO

Title: edifenphos_CONF226_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398522
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
1.5866 -0.5205 0.1619 1.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3925 -130.8475 -131.9923 7.6592 0.8579 -0.2777

JOB |

Energies

Energy Value Units
SCF Done: -1831.06764731 Eh
Zero-point correction 0.260655 Eh
Thermal correction to Energy 0.280004 Eh
Thermal correction to Enthalpy 0.280948 Eh
Thermal correction to Gibbs Free Energy 0.208976 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 -1830.858672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5866 -0.5205 0.1619 1.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3925 -130.8475 -131.9923 7.6592 0.8579 -0.2777

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
1.5866 -0.5205 0.1619 1.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3925 -130.8475 -131.9923 7.6592 0.8579 -0.2777

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
1.5866 -0.5205 0.1619 1.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3925 -130.8475 -131.9923 7.6592 0.8579 -0.2777

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1831.16047419 Eh

Energy Value Units
HF -1831.1604742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5126 -0.4525 0.0557 1.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4834 -130.0403 -131.4330 7.3306 0.7851 -0.5325

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