GENERAL INFO

Title: foramsulfuron_CONF158_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431338
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: -1913.63163648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8541 0.5231 -1.2800 1.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2903 -161.9329 -205.3075 12.1981 8.2734 -9.0474

JOB |

Energies

Energy Value Units
SCF Done: -1913.63163648 Eh
Zero-point correction 0.386330 Eh
Thermal correction to Energy 0.416808 Eh
Thermal correction to Enthalpy 0.417752 Eh
Thermal correction to Gibbs Free Energy 0.322601 Eh
Sum of electronic and zero-point Energies -1913.245307 Eh
Sum of electronic and thermal Energies -1913.214828 Eh
Sum of electronic and thermal Enthalpies -1913.213884 Eh
Sum of electronic and thermal Free Energies -1913.309035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8541 0.5231 -1.2800 1.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2903 -161.9329 -205.3075 12.1981 8.2734 -9.0474

JOB |

Energies

Energy Value Units
SCF Done: -1913.63163648 Eh

Energy Value Units
HF -1913.6316365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8541 0.5231 -1.2800 1.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2903 -161.9329 -205.3075 12.1981 8.2734 -9.0474

JOB |

Energies

Energy Value Units
SCF Done: -1913.63163648 Eh

Energy Value Units
HF -1913.6316365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8541 0.5231 -1.2800 1.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2903 -161.9329 -205.3075 12.1981 8.2734 -9.0474

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1913.79271687 Eh

Energy Value Units
HF -1913.7927169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0507 0.6221 -1.2236 1.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8099 -161.8415 -203.7415 11.8003 8.3953 -8.9047

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