GENERAL INFO

Title: bensulfuron-methyl_CONF468_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431557
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H18N4O7S
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: -1764.76839746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1841 -2.5409 3.0706 5.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2669 -189.9489 -167.3188 12.5621 -0.8582 3.2597

JOB |

Energies

Energy Value Units
SCF Done: -1764.76839746 Eh
Zero-point correction 0.348739 Eh
Thermal correction to Energy 0.375125 Eh
Thermal correction to Enthalpy 0.376069 Eh
Thermal correction to Gibbs Free Energy 0.292118 Eh
Sum of electronic and zero-point Energies -1764.419659 Eh
Sum of electronic and thermal Energies -1764.393272 Eh
Sum of electronic and thermal Enthalpies -1764.392328 Eh
Sum of electronic and thermal Free Energies -1764.476280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1841 -2.5409 3.0706 5.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2669 -189.9489 -167.3188 12.5621 -0.8582 3.2597

JOB |

Energies

Energy Value Units
SCF Done: -1764.76839746 Eh

Energy Value Units
HF -1764.7683975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1841 -2.5409 3.0706 5.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2669 -189.9489 -167.3188 12.5621 -0.8582 3.2597

JOB |

Energies

Energy Value Units
SCF Done: -1764.76839746 Eh

Energy Value Units
HF -1764.7683975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1841 -2.5409 3.0706 5.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2669 -189.9489 -167.3188 12.5621 -0.8582 3.2597

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1764.91733102 Eh

Energy Value Units
HF -1764.917331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1353 -2.5107 2.8790 5.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6482 -188.4483 -166.3176 11.5974 -1.0292 3.0384

Report data Creative Commons License
This HTML file Creative Commons License