GENERAL INFO

Title: flumetsulam_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431366
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H9F2N5O2S
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: -1485.02468451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3132 8.7582 1.4352 10.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3607 -135.9226 -133.3650 -2.7926 10.8186 2.7411

JOB |

Energies

Energy Value Units
SCF Done: -1485.02468451 Eh
Zero-point correction 0.211774 Eh
Thermal correction to Energy 0.230278 Eh
Thermal correction to Enthalpy 0.231223 Eh
Thermal correction to Gibbs Free Energy 0.162285 Eh
Sum of electronic and zero-point Energies -1484.812910 Eh
Sum of electronic and thermal Energies -1484.794406 Eh
Sum of electronic and thermal Enthalpies -1484.793462 Eh
Sum of electronic and thermal Free Energies -1484.862400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3132 8.7582 1.4352 10.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3607 -135.9226 -133.3650 -2.7926 10.8186 2.7411

JOB |

Energies

Energy Value Units
SCF Done: -1485.02468451 Eh

Energy Value Units
HF -1485.0246845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3132 8.7582 1.4352 10.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3607 -135.9226 -133.3650 -2.7926 10.8186 2.7411

JOB |

Energies

Energy Value Units
SCF Done: -1485.02468451 Eh

Energy Value Units
HF -1485.0246845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3132 8.7582 1.4352 10.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3607 -135.9226 -133.3650 -2.7926 10.8186 2.7411

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1485.15537022 Eh

Energy Value Units
HF -1485.1553702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1407 8.3969 1.3296 9.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7905 -135.1739 -132.2380 -2.2484 10.4521 2.7209

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