GENERAL INFO

Title: flutianil_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275997
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
-2.6383 1.1355 5.3105 6.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2297 -175.5195 -179.4465 0.2462 -8.3310 -9.5480

JOB |

Energies

Energy Value Units
SCF Done: -2113.35864159 Eh
Zero-point correction 0.296336 Eh
Thermal correction to Energy 0.321878 Eh
Thermal correction to Enthalpy 0.322822 Eh
Thermal correction to Gibbs Free Energy 0.237809 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 -2113.120833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6383 1.1355 5.3105 6.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2297 -175.5195 -179.4465 0.2462 -8.3310 -9.5480

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
-2.6383 1.1355 5.3105 6.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2297 -175.5195 -179.4465 0.2462 -8.3310 -9.5480

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
-2.6383 1.1355 5.3105 6.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2297 -175.5195 -179.4465 0.2462 -8.3310 -9.5480

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2113.46335272 Eh

Energy Value Units
HF -2113.4633527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5364 1.0069 5.2982 5.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5316 -174.4599 -178.8034 0.2166 -8.4451 -9.1574

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