GENERAL INFO

Title: metazosulfuron_CONF414_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227427
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18ClN7O7S
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: -2351.06066740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4306 4.0716 -0.8669 5.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2344 -178.7340 -194.2580 -4.4100 -7.6126 8.8672

JOB |

Energies

Energy Value Units
SCF Done: -2351.06066740 Eh
Zero-point correction 0.360403 Eh
Thermal correction to Energy 0.389918 Eh
Thermal correction to Enthalpy 0.390862 Eh
Thermal correction to Gibbs Free Energy 0.299142 Eh
Sum of electronic and zero-point Energies -2350.700265 Eh
Sum of electronic and thermal Energies -2350.670750 Eh
Sum of electronic and thermal Enthalpies -2350.669806 Eh
Sum of electronic and thermal Free Energies -2350.761526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4306 4.0716 -0.8669 5.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2344 -178.7340 -194.2580 -4.4100 -7.6126 8.8672

JOB |

Energies

Energy Value Units
SCF Done: -2351.06066740 Eh

Energy Value Units
HF -2351.0606674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4306 4.0716 -0.8669 5.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2344 -178.7340 -194.2580 -4.4100 -7.6126 8.8672

JOB |

Energies

Energy Value Units
SCF Done: -2351.06066740 Eh

Energy Value Units
HF -2351.0606674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4306 4.0716 -0.8669 5.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2344 -178.7340 -194.2580 -4.4100 -7.6126 8.8672

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2351.22785866 Eh

Energy Value Units
HF -2351.2278587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5013 3.9885 -0.7420 5.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3191 -178.1122 -193.3154 -4.0446 -7.3781 8.5724

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