GENERAL INFO

Title: Triazophos_CONF48_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387761
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: -1596.76150077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7468 1.0158 -0.5582 3.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6353 -119.1043 -138.4487 -4.3171 -4.3495 6.2850

JOB |

Energies

Energy Value Units
SCF Done: -1596.76150077 Eh
Zero-point correction 0.280114 Eh
Thermal correction to Energy 0.300398 Eh
Thermal correction to Enthalpy 0.301342 Eh
Thermal correction to Gibbs Free Energy 0.226951 Eh
Sum of electronic and zero-point Energies -1596.481387 Eh
Sum of electronic and thermal Energies -1596.461103 Eh
Sum of electronic and thermal Enthalpies -1596.460159 Eh
Sum of electronic and thermal Free Energies -1596.534550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7468 1.0158 -0.5582 3.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6353 -119.1043 -138.4487 -4.3171 -4.3495 6.2850

JOB |

Energies

Energy Value Units
SCF Done: -1596.76150077 Eh

Energy Value Units
HF -1596.7615008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7468 1.0158 -0.5582 3.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6353 -119.1043 -138.4487 -4.3171 -4.3495 6.2850

JOB |

Energies

Energy Value Units
SCF Done: -1596.76150077 Eh

Energy Value Units
HF -1596.7615008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7468 1.0158 -0.5582 3.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6353 -119.1043 -138.4487 -4.3171 -4.3495 6.2850

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1596.86308754 Eh

Energy Value Units
HF -1596.8630875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4842 0.9651 -0.7532 3.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3828 -119.0415 -137.5797 -4.2031 -4.8548 5.9979

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