GENERAL INFO

Title: Propetamphos_CONF153_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387934
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: -1488.68397724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2553 3.6651 0.6165 3.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6509 -117.0351 -125.1986 3.5008 8.1486 -2.1706

JOB |

Energies

Energy Value Units
SCF Done: -1488.68397724 Eh
Zero-point correction 0.303577 Eh
Thermal correction to Energy 0.325491 Eh
Thermal correction to Enthalpy 0.326435 Eh
Thermal correction to Gibbs Free Energy 0.249942 Eh
Sum of electronic and zero-point Energies -1488.380400 Eh
Sum of electronic and thermal Energies -1488.358487 Eh
Sum of electronic and thermal Enthalpies -1488.357542 Eh
Sum of electronic and thermal Free Energies -1488.434035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2553 3.6651 0.6165 3.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6509 -117.0351 -125.1986 3.5008 8.1486 -2.1706

JOB |

Energies

Energy Value Units
SCF Done: -1488.68397724 Eh

Energy Value Units
HF -1488.6839772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2553 3.6651 0.6165 3.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6509 -117.0351 -125.1986 3.5008 8.1486 -2.1706

JOB |

Energies

Energy Value Units
SCF Done: -1488.68397724 Eh

Energy Value Units
HF -1488.6839772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2553 3.6651 0.6165 3.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6509 -117.0351 -125.1986 3.5008 8.1486 -2.1706

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1488.77252483 Eh

Energy Value Units
HF -1488.7725248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3512 3.5360 0.6777 3.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6985 -116.4201 -124.4234 3.1857 8.5201 -2.3815

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