GENERAL INFO

Title: Fenamiphos_CONF292_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388428
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H22NO3PS
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: -1529.00799326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7221 0.8575 -1.7605 2.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1278 -127.0811 -129.2494 -9.9296 4.3680 4.6917

JOB |

Energies

Energy Value Units
SCF Done: -1529.00799326 Eh
Zero-point correction 0.338230 Eh
Thermal correction to Energy 0.361268 Eh
Thermal correction to Enthalpy 0.362212 Eh
Thermal correction to Gibbs Free Energy 0.281912 Eh
Sum of electronic and zero-point Energies -1528.669764 Eh
Sum of electronic and thermal Energies -1528.646725 Eh
Sum of electronic and thermal Enthalpies -1528.645781 Eh
Sum of electronic and thermal Free Energies -1528.726082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7221 0.8575 -1.7605 2.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1278 -127.0811 -129.2494 -9.9296 4.3680 4.6917

JOB |

Energies

Energy Value Units
SCF Done: -1529.00799326 Eh

Energy Value Units
HF -1529.0079933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7221 0.8575 -1.7605 2.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1278 -127.0811 -129.2494 -9.9296 4.3680 4.6917

JOB |

Energies

Energy Value Units
SCF Done: -1529.00799326 Eh

Energy Value Units
HF -1529.0079933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7221 0.8575 -1.7605 2.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1278 -127.0811 -129.2494 -9.9296 4.3680 4.6917

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1529.10602739 Eh

Energy Value Units
HF -1529.1060274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8374 0.8969 -1.7813 2.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9091 -126.6508 -128.8553 -9.8674 4.4833 4.7510

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