GENERAL INFO

Title: bensulfuron-methyl_CONF478_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431556
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: -1764.76817643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2443 -1.2647 3.5782 5.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9930 -162.6492 -171.4399 5.7017 -12.4449 4.3561

JOB |

Energies

Energy Value Units
SCF Done: -1764.76817643 Eh
Zero-point correction 0.348984 Eh
Thermal correction to Energy 0.375178 Eh
Thermal correction to Enthalpy 0.376123 Eh
Thermal correction to Gibbs Free Energy 0.293276 Eh
Sum of electronic and zero-point Energies -1764.419192 Eh
Sum of electronic and thermal Energies -1764.392998 Eh
Sum of electronic and thermal Enthalpies -1764.392054 Eh
Sum of electronic and thermal Free Energies -1764.474900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2443 -1.2647 3.5782 5.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9930 -162.6492 -171.4399 5.7017 -12.4449 4.3561

JOB |

Energies

Energy Value Units
SCF Done: -1764.76817643 Eh

Energy Value Units
HF -1764.7681764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2443 -1.2647 3.5782 5.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9930 -162.6492 -171.4399 5.7017 -12.4449 4.3561

JOB |

Energies

Energy Value Units
SCF Done: -1764.76817643 Eh

Energy Value Units
HF -1764.7681764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2443 -1.2647 3.5782 5.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9930 -162.6492 -171.4399 5.7017 -12.4449 4.3561

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1764.91714191 Eh

Energy Value Units
HF -1764.9171419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2115 -1.0436 3.4482 5.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2327 -162.0197 -170.3644 5.7346 -11.9269 4.0638

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