GENERAL INFO

Title: Imicyafos_CONF388_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388337
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H21N4O2PS
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: -1541.19826563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5514 3.6989 4.2159 5.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9235 -136.0459 -137.8061 -15.4237 -19.3217 -16.0135

JOB |

Energies

Energy Value Units
SCF Done: -1541.19826563 Eh
Zero-point correction 0.329927 Eh
Thermal correction to Energy 0.352567 Eh
Thermal correction to Enthalpy 0.353511 Eh
Thermal correction to Gibbs Free Energy 0.275200 Eh
Sum of electronic and zero-point Energies -1540.868339 Eh
Sum of electronic and thermal Energies -1540.845698 Eh
Sum of electronic and thermal Enthalpies -1540.844754 Eh
Sum of electronic and thermal Free Energies -1540.923065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5514 3.6989 4.2159 5.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9235 -136.0459 -137.8061 -15.4237 -19.3217 -16.0135

JOB |

Energies

Energy Value Units
SCF Done: -1541.19826563 Eh

Energy Value Units
HF -1541.1982656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5514 3.6989 4.2159 5.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9235 -136.0459 -137.8061 -15.4237 -19.3217 -16.0135

JOB |

Energies

Energy Value Units
SCF Done: -1541.19826563 Eh

Energy Value Units
HF -1541.1982656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5514 3.6989 4.2159 5.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9235 -136.0459 -137.8061 -15.4237 -19.3217 -16.0135

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.29105301 Eh

Energy Value Units
HF -1541.291053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4823 3.6155 4.1660 5.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9700 -135.3326 -137.2198 -15.3613 -19.0403 -15.9274

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