GENERAL INFO

Title: Triazophos_CONF76_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387759
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H16N3O3PS
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: -1596.76169641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6049 1.0520 -0.5326 3.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9966 -118.0395 -138.7605 -3.4734 -3.6266 6.1004

JOB |

Energies

Energy Value Units
SCF Done: -1596.76169641 Eh
Zero-point correction 0.280111 Eh
Thermal correction to Energy 0.300441 Eh
Thermal correction to Enthalpy 0.301385 Eh
Thermal correction to Gibbs Free Energy 0.226571 Eh
Sum of electronic and zero-point Energies -1596.481585 Eh
Sum of electronic and thermal Energies -1596.461255 Eh
Sum of electronic and thermal Enthalpies -1596.460311 Eh
Sum of electronic and thermal Free Energies -1596.535125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6049 1.0520 -0.5326 3.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9966 -118.0395 -138.7605 -3.4734 -3.6266 6.1004

JOB |

Energies

Energy Value Units
SCF Done: -1596.76169641 Eh

Energy Value Units
HF -1596.7616964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6049 1.0520 -0.5326 3.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9966 -118.0395 -138.7605 -3.4734 -3.6266 6.1004

JOB |

Energies

Energy Value Units
SCF Done: -1596.76169641 Eh

Energy Value Units
HF -1596.7616964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6049 1.0520 -0.5326 3.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9966 -118.0395 -138.7605 -3.4734 -3.6266 6.1004

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1596.86326254 Eh

Energy Value Units
HF -1596.8632625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3409 0.9827 -0.7195 3.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7447 -118.0243 -137.8540 -3.4540 -4.1322 5.8389

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