GENERAL INFO

Title: flutianil_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402525
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: -2113.35864157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6385 1.1350 5.3101 6.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2288 -175.5177 -179.4479 -0.2472 8.3317 -9.5465

JOB |

Energies

Energy Value Units
SCF Done: -2113.35864157 Eh
Zero-point correction 0.296336 Eh
Thermal correction to Energy 0.321878 Eh
Thermal correction to Enthalpy 0.322823 Eh
Thermal correction to Gibbs Free Energy 0.237805 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 -2113.120837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6385 1.1350 5.3101 6.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2288 -175.5177 -179.4480 -0.2472 8.3318 -9.5465

JOB |

Energies

Energy Value Units
SCF Done: -2113.35864157 Eh

Energy Value Units
HF -2113.3586416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6385 1.1350 5.3101 6.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2288 -175.5177 -179.4479 -0.2471 8.3317 -9.5465

JOB |

Energies

Energy Value Units
SCF Done: -2113.35864157 Eh

Energy Value Units
HF -2113.3586416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6385 1.1350 5.3101 6.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2288 -175.5177 -179.4479 -0.2472 8.3317 -9.5465

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2113.46335262 Eh

Energy Value Units
HF -2113.4633526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5367 1.0064 5.2978 5.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5306 -174.4583 -178.8048 -0.2176 8.4458 -9.1560

Report data Creative Commons License
This HTML file Creative Commons License