GENERAL INFO

Title: Triazophos_CONF63_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387760
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: -1596.76221507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8036 0.8230 -1.1942 4.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6562 -117.4061 -140.2636 -5.3578 -4.1763 3.4738

JOB |

Energies

Energy Value Units
SCF Done: -1596.76221507 Eh
Zero-point correction 0.280074 Eh
Thermal correction to Energy 0.300418 Eh
Thermal correction to Enthalpy 0.301362 Eh
Thermal correction to Gibbs Free Energy 0.226399 Eh
Sum of electronic and zero-point Energies -1596.482141 Eh
Sum of electronic and thermal Energies -1596.461797 Eh
Sum of electronic and thermal Enthalpies -1596.460853 Eh
Sum of electronic and thermal Free Energies -1596.535816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8036 0.8230 -1.1941 4.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6562 -117.4061 -140.2636 -5.3578 -4.1763 3.4738

JOB |

Energies

Energy Value Units
SCF Done: -1596.76221507 Eh

Energy Value Units
HF -1596.7622151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8036 0.8230 -1.1942 4.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6562 -117.4061 -140.2636 -5.3578 -4.1763 3.4738

JOB |

Energies

Energy Value Units
SCF Done: -1596.76221507 Eh

Energy Value Units
HF -1596.7622151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8036 0.8230 -1.1942 4.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6562 -117.4061 -140.2636 -5.3578 -4.1763 3.4738

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1596.86363089 Eh

Energy Value Units
HF -1596.8636309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5491 0.7509 -1.3526 3.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4125 -117.4196 -139.4198 -5.2911 -4.6610 3.3073

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