GENERAL INFO

Title: Propetamphos_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387932
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: -1488.68660109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4949 2.1175 -2.1486 3.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7505 -112.2757 -124.8612 6.3521 10.0171 0.3876

JOB |

Energies

Energy Value Units
SCF Done: -1488.68660109 Eh
Zero-point correction 0.303600 Eh
Thermal correction to Energy 0.325453 Eh
Thermal correction to Enthalpy 0.326397 Eh
Thermal correction to Gibbs Free Energy 0.249987 Eh
Sum of electronic and zero-point Energies -1488.383001 Eh
Sum of electronic and thermal Energies -1488.361148 Eh
Sum of electronic and thermal Enthalpies -1488.360204 Eh
Sum of electronic and thermal Free Energies -1488.436614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4949 2.1175 -2.1486 3.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7505 -112.2757 -124.8612 6.3521 10.0171 0.3876

JOB |

Energies

Energy Value Units
SCF Done: -1488.68660109 Eh

Energy Value Units
HF -1488.6866011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4949 2.1175 -2.1486 3.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7505 -112.2757 -124.8612 6.3521 10.0171 0.3876

JOB |

Energies

Energy Value Units
SCF Done: -1488.68660109 Eh

Energy Value Units
HF -1488.6866011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4949 2.1175 -2.1486 3.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7505 -112.2757 -124.8612 6.3521 10.0171 0.3876

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1488.77352759 Eh

Energy Value Units
HF -1488.7735276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6037 2.1669 -2.1487 3.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3820 -111.9270 -124.3185 6.0053 10.0792 0.4327

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