GENERAL INFO

Title: mesotrione_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377611
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13NO7S
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: -1521.05924555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2872 -3.8346 -1.0113 5.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5923 -148.7607 -148.7916 -9.4059 -30.6819 0.1375

JOB |

Energies

Energy Value Units
SCF Done: -1521.05924555 Eh
Zero-point correction 0.261809 Eh
Thermal correction to Energy 0.282650 Eh
Thermal correction to Enthalpy 0.283594 Eh
Thermal correction to Gibbs Free Energy 0.209786 Eh
Sum of electronic and zero-point Energies -1520.797436 Eh
Sum of electronic and thermal Energies -1520.776595 Eh
Sum of electronic and thermal Enthalpies -1520.775651 Eh
Sum of electronic and thermal Free Energies -1520.849459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2872 -3.8346 -1.0113 5.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5923 -148.7607 -148.7916 -9.4059 -30.6819 0.1375

JOB |

Energies

Energy Value Units
SCF Done: -1521.05924555 Eh

Energy Value Units
HF -1521.0592456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2872 -3.8346 -1.0113 5.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5923 -148.7607 -148.7916 -9.4059 -30.6819 0.1375

JOB |

Energies

Energy Value Units
SCF Done: -1521.05924555 Eh

Energy Value Units
HF -1521.0592456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2872 -3.8346 -1.0113 5.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5923 -148.7607 -148.7916 -9.4059 -30.6819 0.1375

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1521.18503243 Eh

Energy Value Units
HF -1521.1850324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2387 -3.6862 -0.9200 5.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6015 -147.4356 -147.5376 -8.9793 -29.3458 0.0246

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