GENERAL INFO

Title: bensulfuron-methyl_CONF512_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431554
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
-5.5497 -4.9702 1.6016 7.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4545 -180.0758 -168.1324 -18.7313 -5.7109 7.5553

JOB |

Energies

Energy Value Units
SCF Done: -1764.76752034 Eh
Zero-point correction 0.348671 Eh
Thermal correction to Energy 0.375099 Eh
Thermal correction to Enthalpy 0.376043 Eh
Thermal correction to Gibbs Free Energy 0.291866 Eh
Sum of electronic and zero-point Energies -1764.418850 Eh
Sum of electronic and thermal Energies -1764.392422 Eh
Sum of electronic and thermal Enthalpies -1764.391478 Eh
Sum of electronic and thermal Free Energies -1764.475655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5497 -4.9702 1.6016 7.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4545 -180.0758 -168.1324 -18.7313 -5.7109 7.5553

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
-5.5497 -4.9702 1.6016 7.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4545 -180.0758 -168.1324 -18.7313 -5.7109 7.5553

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
-5.5497 -4.9702 1.6016 7.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4545 -180.0758 -168.1324 -18.7313 -5.7109 7.5553

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1764.91659152 Eh

Energy Value Units
HF -1764.9165915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5159 -4.9526 1.3943 7.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8774 -178.5519 -167.1764 -17.7175 -5.6324 7.2792

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