GENERAL INFO

Title: piperophos_CONF1840_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369345
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: -1968.97916805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0101 3.3686 -1.0989 3.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7954 -157.6107 -160.3154 8.4110 9.6641 -8.4889

JOB |

Energies

Energy Value Units
SCF Done: -1968.97916805 Eh
Zero-point correction 0.420274 Eh
Thermal correction to Energy 0.445692 Eh
Thermal correction to Enthalpy 0.446637 Eh
Thermal correction to Gibbs Free Energy 0.362072 Eh
Sum of electronic and zero-point Energies -1968.558894 Eh
Sum of electronic and thermal Energies -1968.533476 Eh
Sum of electronic and thermal Enthalpies -1968.532531 Eh
Sum of electronic and thermal Free Energies -1968.617096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0101 3.3686 -1.0989 3.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7954 -157.6107 -160.3154 8.4110 9.6641 -8.4889

JOB |

Energies

Energy Value Units
SCF Done: -1968.97916805 Eh

Energy Value Units
HF -1968.979168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0101 3.3686 -1.0989 3.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7954 -157.6107 -160.3154 8.4110 9.6641 -8.4889

JOB |

Energies

Energy Value Units
SCF Done: -1968.97916805 Eh

Energy Value Units
HF -1968.979168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0101 3.3686 -1.0989 3.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7954 -157.6107 -160.3154 8.4110 9.6641 -8.4889

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1969.07271691 Eh

Energy Value Units
HF -1969.0727169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1443 3.2807 -1.0673 3.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0125 -157.2148 -159.3168 8.3237 9.3982 -8.4709

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