GENERAL INFO

Title: piperophos_CONF1326_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256714
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H28NO3PS2
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: -1968.98306125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6500 -0.8808 0.8867 2.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2868 -151.7515 -162.3534 -5.5506 6.9478 12.9055

JOB |

Energies

Energy Value Units
SCF Done: -1968.98306125 Eh
Zero-point correction 0.420565 Eh
Thermal correction to Energy 0.445575 Eh
Thermal correction to Enthalpy 0.446520 Eh
Thermal correction to Gibbs Free Energy 0.364596 Eh
Sum of electronic and zero-point Energies -1968.562496 Eh
Sum of electronic and thermal Energies -1968.537486 Eh
Sum of electronic and thermal Enthalpies -1968.536542 Eh
Sum of electronic and thermal Free Energies -1968.618466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6500 -0.8808 0.8867 2.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2869 -151.7515 -162.3534 -5.5506 6.9478 12.9055

JOB |

Energies

Energy Value Units
SCF Done: -1968.98306125 Eh

Energy Value Units
HF -1968.9830612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6500 -0.8808 0.8867 2.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2869 -151.7515 -162.3534 -5.5506 6.9478 12.9055

JOB |

Energies

Energy Value Units
SCF Done: -1968.98306125 Eh

Energy Value Units
HF -1968.9830612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6500 -0.8808 0.8867 2.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2869 -151.7515 -162.3534 -5.5506 6.9478 12.9055

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1969.07597823 Eh

Energy Value Units
HF -1969.0759782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7140 -0.9155 0.9160 3.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9316 -151.2525 -161.4804 -5.4992 6.9822 12.6640

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