GENERAL INFO

Title: piperophos_CONF1651_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369346
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: -1968.98215661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9561 1.0222 -1.0145 3.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4526 -157.8262 -155.1789 -5.6284 6.6620 13.8789

JOB |

Energies

Energy Value Units
SCF Done: -1968.98215661 Eh
Zero-point correction 0.420654 Eh
Thermal correction to Energy 0.445657 Eh
Thermal correction to Enthalpy 0.446602 Eh
Thermal correction to Gibbs Free Energy 0.364714 Eh
Sum of electronic and zero-point Energies -1968.561502 Eh
Sum of electronic and thermal Energies -1968.536499 Eh
Sum of electronic and thermal Enthalpies -1968.535555 Eh
Sum of electronic and thermal Free Energies -1968.617442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9561 1.0222 -1.0145 3.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4526 -157.8262 -155.1789 -5.6284 6.6620 13.8789

JOB |

Energies

Energy Value Units
SCF Done: -1968.98215661 Eh

Energy Value Units
HF -1968.9821566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9561 1.0222 -1.0145 3.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4526 -157.8262 -155.1789 -5.6284 6.6620 13.8789

JOB |

Energies

Energy Value Units
SCF Done: -1968.98215661 Eh

Energy Value Units
HF -1968.9821566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9561 1.0222 -1.0145 3.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4526 -157.8262 -155.1789 -5.6284 6.6620 13.8789

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1969.07505743 Eh

Energy Value Units
HF -1969.0750574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0147 1.0429 -1.0424 3.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0045 -157.0485 -154.6684 -5.7128 6.6481 13.5792

Report data Creative Commons License
This HTML file Creative Commons License