GENERAL INFO

Title: topramezone_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377494
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H17N3O5S
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: -1558.76710070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0880 1.4771 0.6245 4.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1656 -156.6888 -162.5455 7.1714 1.9224 -9.2246

JOB |

Energies

Energy Value Units
SCF Done: -1558.76710070 Eh
Zero-point correction 0.320197 Eh
Thermal correction to Energy 0.343898 Eh
Thermal correction to Enthalpy 0.344843 Eh
Thermal correction to Gibbs Free Energy 0.265816 Eh
Sum of electronic and zero-point Energies -1558.446904 Eh
Sum of electronic and thermal Energies -1558.423202 Eh
Sum of electronic and thermal Enthalpies -1558.422258 Eh
Sum of electronic and thermal Free Energies -1558.501285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0880 1.4771 0.6245 4.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1656 -156.6888 -162.5455 7.1714 1.9224 -9.2247

JOB |

Energies

Energy Value Units
SCF Done: -1558.76710070 Eh

Energy Value Units
HF -1558.7671007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0880 1.4771 0.6245 4.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1656 -156.6888 -162.5455 7.1714 1.9224 -9.2247

JOB |

Energies

Energy Value Units
SCF Done: -1558.76710070 Eh

Energy Value Units
HF -1558.7671007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0880 1.4771 0.6245 4.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1656 -156.6888 -162.5455 7.1714 1.9224 -9.2247

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1558.89529171 Eh

Energy Value Units
HF -1558.8952917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9220 1.4409 0.5794 4.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8946 -155.6664 -161.3547 6.9228 1.8378 -8.6606

Report data Creative Commons License
This HTML file Creative Commons License