GENERAL INFO

Title: bensulfuron-methyl_CONF510_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431555
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: -1764.76752034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5502 -4.9697 1.6026 7.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4562 -180.0730 -168.1303 18.7304 5.7102 7.5595

JOB |

Energies

Energy Value Units
SCF Done: -1764.76752034 Eh
Zero-point correction 0.348669 Eh
Thermal correction to Energy 0.375097 Eh
Thermal correction to Enthalpy 0.376042 Eh
Thermal correction to Gibbs Free Energy 0.291864 Eh
Sum of electronic and zero-point Energies -1764.418851 Eh
Sum of electronic and thermal Energies -1764.392423 Eh
Sum of electronic and thermal Enthalpies -1764.391479 Eh
Sum of electronic and thermal Free Energies -1764.475657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5502 -4.9697 1.6026 7.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4562 -180.0730 -168.1303 18.7304 5.7102 7.5595

JOB |

Energies

Energy Value Units
SCF Done: -1764.76752034 Eh

Energy Value Units
HF -1764.7675203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5502 -4.9697 1.6026 7.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4562 -180.0730 -168.1303 18.7304 5.7102 7.5595

JOB |

Energies

Energy Value Units
SCF Done: -1764.76752034 Eh

Energy Value Units
HF -1764.7675203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5502 -4.9697 1.6026 7.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4562 -180.0730 -168.1303 18.7304 5.7102 7.5595

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1764.91659220 Eh

Energy Value Units
HF -1764.9165922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5165 -4.9522 1.3953 7.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8790 -178.5493 -167.1744 17.7166 5.6318 7.2833

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