GENERAL INFO

Title: mesotrione_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377612
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: -1521.06007156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6389 -0.6030 -5.7864 8.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0798 -145.9711 -142.5623 3.8822 2.1499 3.3886

JOB |

Energies

Energy Value Units
SCF Done: -1521.06007156 Eh
Zero-point correction 0.261845 Eh
Thermal correction to Energy 0.282683 Eh
Thermal correction to Enthalpy 0.283628 Eh
Thermal correction to Gibbs Free Energy 0.209880 Eh
Sum of electronic and zero-point Energies -1520.798227 Eh
Sum of electronic and thermal Energies -1520.777388 Eh
Sum of electronic and thermal Enthalpies -1520.776444 Eh
Sum of electronic and thermal Free Energies -1520.850192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6389 -0.6030 -5.7864 8.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0798 -145.9711 -142.5623 3.8822 2.1499 3.3886

JOB |

Energies

Energy Value Units
SCF Done: -1521.06007156 Eh

Energy Value Units
HF -1521.0600716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6389 -0.6030 -5.7864 8.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0798 -145.9711 -142.5623 3.8822 2.1499 3.3886

JOB |

Energies

Energy Value Units
SCF Done: -1521.06007156 Eh

Energy Value Units
HF -1521.0600716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6389 -0.6030 -5.7864 8.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0798 -145.9711 -142.5623 3.8822 2.1499 3.3886

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1521.18570915 Eh

Energy Value Units
HF -1521.1857091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5070 -0.5631 -5.5352 7.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2320 -144.8297 -141.5393 3.5449 1.9225 3.1285

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