GENERAL INFO

Title: flumetsulam_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431364
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: -1485.02471772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2082 5.8917 0.7803 7.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0034 -136.4390 -137.9826 2.8374 -10.1738 4.1835

JOB |

Energies

Energy Value Units
SCF Done: -1485.02471772 Eh
Zero-point correction 0.211551 Eh
Thermal correction to Energy 0.230156 Eh
Thermal correction to Enthalpy 0.231100 Eh
Thermal correction to Gibbs Free Energy 0.162111 Eh
Sum of electronic and zero-point Energies -1484.813167 Eh
Sum of electronic and thermal Energies -1484.794561 Eh
Sum of electronic and thermal Enthalpies -1484.793617 Eh
Sum of electronic and thermal Free Energies -1484.862607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2082 5.8917 0.7803 7.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0034 -136.4390 -137.9826 2.8374 -10.1738 4.1835

JOB |

Energies

Energy Value Units
SCF Done: -1485.02471772 Eh

Energy Value Units
HF -1485.0247177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2082 5.8917 0.7803 7.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0034 -136.4390 -137.9826 2.8374 -10.1738 4.1835

JOB |

Energies

Energy Value Units
SCF Done: -1485.02471772 Eh

Energy Value Units
HF -1485.0247177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2082 5.8917 0.7803 7.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0034 -136.4390 -137.9826 2.8374 -10.1738 4.1835

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1485.15509587 Eh

Energy Value Units
HF -1485.1550959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1295 5.6205 0.7104 7.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6468 -135.3991 -136.7217 2.2262 -9.8439 4.1361

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