GENERAL INFO

Title: Propetamphos_CONF54_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387930
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H20NO4PS
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: -1488.68561119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0695 -0.4663 -2.5657 4.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5101 -118.1797 -121.9287 -9.2566 3.8715 6.1338

JOB |

Energies

Energy Value Units
SCF Done: -1488.68561119 Eh
Zero-point correction 0.303559 Eh
Thermal correction to Energy 0.325476 Eh
Thermal correction to Enthalpy 0.326421 Eh
Thermal correction to Gibbs Free Energy 0.249602 Eh
Sum of electronic and zero-point Energies -1488.382052 Eh
Sum of electronic and thermal Energies -1488.360135 Eh
Sum of electronic and thermal Enthalpies -1488.359191 Eh
Sum of electronic and thermal Free Energies -1488.436010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0695 -0.4663 -2.5657 4.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5101 -118.1797 -121.9287 -9.2566 3.8715 6.1338

JOB |

Energies

Energy Value Units
SCF Done: -1488.68561119 Eh

Energy Value Units
HF -1488.6856112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0695 -0.4663 -2.5657 4.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5101 -118.1797 -121.9287 -9.2566 3.8715 6.1338

JOB |

Energies

Energy Value Units
SCF Done: -1488.68561119 Eh

Energy Value Units
HF -1488.6856112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0695 -0.4663 -2.5657 4.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5101 -118.1797 -121.9287 -9.2566 3.8715 6.1338

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1488.77293366 Eh

Energy Value Units
HF -1488.7729337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0589 -0.4294 -2.6070 4.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7048 -117.7403 -121.3717 -9.3287 3.8727 6.0539

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