GENERAL INFO

Title: flutianil_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275995
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H14F4N2OS2
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: -2113.35864159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6380 1.1367 5.3113 6.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2302 -175.5195 -179.4478 -0.2437 8.3329 -9.5507

JOB |

Energies

Energy Value Units
SCF Done: -2113.35864159 Eh
Zero-point correction 0.296336 Eh
Thermal correction to Energy 0.321879 Eh
Thermal correction to Enthalpy 0.322823 Eh
Thermal correction to Gibbs Free Energy 0.237802 Eh
Sum of electronic and zero-point Energies -2113.062306 Eh
Sum of electronic and thermal Energies -2113.036763 Eh
Sum of electronic and thermal Enthalpies -2113.035819 Eh
Sum of electronic and thermal Free Energies -2113.120839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6380 1.1367 5.3113 6.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2302 -175.5195 -179.4478 -0.2437 8.3329 -9.5507

JOB |

Energies

Energy Value Units
SCF Done: -2113.35864159 Eh

Energy Value Units
HF -2113.3586416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6380 1.1367 5.3113 6.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2302 -175.5195 -179.4478 -0.2437 8.3329 -9.5507

JOB |

Energies

Energy Value Units
SCF Done: -2113.35864159 Eh

Energy Value Units
HF -2113.3586416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6380 1.1367 5.3113 6.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2302 -175.5195 -179.4478 -0.2437 8.3329 -9.5508

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2113.46335360 Eh

Energy Value Units
HF -2113.4633536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5361 1.0081 5.2990 5.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5322 -174.4599 -178.8047 -0.2142 8.4470 -9.1602

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