GENERAL INFO

Title: fenamidone_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424279
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H17N3OS
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: -1296.00179361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1785 1.5372 -1.0960 1.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0409 -128.9367 -132.8397 -0.1006 5.1871 2.9383

JOB |

Energies

Energy Value Units
SCF Done: -1296.00179361 Eh
Zero-point correction 0.308994 Eh
Thermal correction to Energy 0.329067 Eh
Thermal correction to Enthalpy 0.330011 Eh
Thermal correction to Gibbs Free Energy 0.257876 Eh
Sum of electronic and zero-point Energies -1295.692799 Eh
Sum of electronic and thermal Energies -1295.672727 Eh
Sum of electronic and thermal Enthalpies -1295.671782 Eh
Sum of electronic and thermal Free Energies -1295.743917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1785 1.5372 -1.0960 1.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0409 -128.9367 -132.8397 -0.1006 5.1871 2.9383

JOB |

Energies

Energy Value Units
SCF Done: -1296.00179361 Eh

Energy Value Units
HF -1296.0017936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1785 1.5372 -1.0960 1.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0409 -128.9367 -132.8397 -0.1006 5.1871 2.9383

JOB |

Energies

Energy Value Units
SCF Done: -1296.00179361 Eh

Energy Value Units
HF -1296.0017936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1785 1.5372 -1.0960 1.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0409 -128.9367 -132.8397 -0.1006 5.1871 2.9383

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1296.07135591 Eh

Energy Value Units
HF -1296.0713559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2304 1.6102 -1.0894 1.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9142 -128.8080 -132.8246 0.0088 4.9935 2.7616

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