GENERAL INFO

Title: fenamidone_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424277
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
0.2573 1.9183 -0.0503 1.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1360 -133.2044 -131.8347 -3.1253 1.6398 2.5385

JOB |

Energies

Energy Value Units
SCF Done: -1296.00118754 Eh
Zero-point correction 0.308993 Eh
Thermal correction to Energy 0.329062 Eh
Thermal correction to Enthalpy 0.330006 Eh
Thermal correction to Gibbs Free Energy 0.258043 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 -1295.743144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2573 1.9183 -0.0503 1.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1360 -133.2044 -131.8347 -3.1253 1.6398 2.5385

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
0.2573 1.9183 -0.0503 1.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1360 -133.2044 -131.8347 -3.1253 1.6398 2.5385

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
0.2573 1.9183 -0.0503 1.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1360 -133.2044 -131.8347 -3.1254 1.6398 2.5385

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1296.07075702 Eh

Energy Value Units
HF -1296.070757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2998 1.9728 -0.0890 1.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4854 -132.9647 -131.6191 -2.9267 1.4195 2.3945

Report data Creative Commons License
This HTML file Creative Commons License