GENERAL INFO

Title: foramsulfuron_CONF160_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431337
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20N6O7S
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: -1913.63163624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8569 0.5236 -1.2796 1.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3121 -161.9025 -205.3136 12.2015 8.2863 -9.0175

JOB |

Energies

Energy Value Units
SCF Done: -1913.63163624 Eh
Zero-point correction 0.386328 Eh
Thermal correction to Energy 0.416809 Eh
Thermal correction to Enthalpy 0.417753 Eh
Thermal correction to Gibbs Free Energy 0.322597 Eh
Sum of electronic and zero-point Energies -1913.245308 Eh
Sum of electronic and thermal Energies -1913.214828 Eh
Sum of electronic and thermal Enthalpies -1913.213883 Eh
Sum of electronic and thermal Free Energies -1913.309039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8569 0.5236 -1.2796 1.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3121 -161.9025 -205.3136 12.2015 8.2863 -9.0175

JOB |

Energies

Energy Value Units
SCF Done: -1913.63163624 Eh

Energy Value Units
HF -1913.6316362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8569 0.5236 -1.2796 1.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3121 -161.9025 -205.3136 12.2015 8.2863 -9.0175

JOB |

Energies

Energy Value Units
SCF Done: -1913.63163624 Eh

Energy Value Units
HF -1913.6316362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8569 0.5236 -1.2796 1.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3121 -161.9025 -205.3136 12.2015 8.2863 -9.0175

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1913.79271091 Eh

Energy Value Units
HF -1913.7927109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0535 0.6226 -1.2232 1.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8300 -161.8115 -203.7483 11.8026 8.4071 -8.8755

Report data Creative Commons License
This HTML file Creative Commons License