GENERAL INFO

Title: Triazophos_CONF35_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387762
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: -1596.76193876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8730 0.6947 -0.5962 3.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8608 -128.3951 -139.9029 1.5130 0.2278 0.9613

JOB |

Energies

Energy Value Units
SCF Done: -1596.76193876 Eh
Zero-point correction 0.280129 Eh
Thermal correction to Energy 0.300383 Eh
Thermal correction to Enthalpy 0.301327 Eh
Thermal correction to Gibbs Free Energy 0.227434 Eh
Sum of electronic and zero-point Energies -1596.481810 Eh
Sum of electronic and thermal Energies -1596.461556 Eh
Sum of electronic and thermal Enthalpies -1596.460612 Eh
Sum of electronic and thermal Free Energies -1596.534504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8730 0.6947 -0.5962 3.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8608 -128.3951 -139.9029 1.5130 0.2278 0.9613

JOB |

Energies

Energy Value Units
SCF Done: -1596.76193876 Eh

Energy Value Units
HF -1596.7619388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8730 0.6947 -0.5962 3.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8608 -128.3951 -139.9029 1.5130 0.2278 0.9613

JOB |

Energies

Energy Value Units
SCF Done: -1596.76193876 Eh

Energy Value Units
HF -1596.7619388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8730 0.6947 -0.5962 3.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8608 -128.3951 -139.9029 1.5130 0.2278 0.9613

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1596.86348110 Eh

Energy Value Units
HF -1596.8634811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6087 0.6861 -0.7870 3.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8715 -128.0303 -138.9354 1.3174 0.7849 0.7154

Report data Creative Commons License
This HTML file Creative Commons License