GENERAL INFO

Title: fenamidone_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424278
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: -1296.00118754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2576 1.9183 -0.0501 1.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1352 -133.2049 -131.8344 -3.1256 1.6382 2.5379

JOB |

Energies

Energy Value Units
SCF Done: -1296.00118754 Eh
Zero-point correction 0.308993 Eh
Thermal correction to Energy 0.329061 Eh
Thermal correction to Enthalpy 0.330006 Eh
Thermal correction to Gibbs Free Energy 0.258044 Eh
Sum of electronic and zero-point Energies -1295.692194 Eh
Sum of electronic and thermal Energies -1295.672126 Eh
Sum of electronic and thermal Enthalpies -1295.671182 Eh
Sum of electronic and thermal Free Energies -1295.743143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2576 1.9183 -0.0501 1.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1352 -133.2049 -131.8344 -3.1255 1.6382 2.5379

JOB |

Energies

Energy Value Units
SCF Done: -1296.00118754 Eh

Energy Value Units
HF -1296.0011875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2576 1.9183 -0.0501 1.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1353 -133.2049 -131.8344 -3.1256 1.6382 2.5379

JOB |

Energies

Energy Value Units
SCF Done: -1296.00118754 Eh

Energy Value Units
HF -1296.0011875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2576 1.9183 -0.0501 1.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1353 -133.2049 -131.8344 -3.1256 1.6382 2.5379

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1296.07075707 Eh

Energy Value Units
HF -1296.0707571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3001 1.9728 -0.0888 1.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4847 -132.9652 -131.6188 -2.9268 1.4179 2.3939

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