GENERAL INFO

Title: propyrisulfuron_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431056
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H18ClN7O5S
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: -2238.74023159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3300 5.7030 -0.6205 10.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9601 -180.3337 -187.7236 -10.0385 -10.3730 0.6043

JOB |

Energies

Energy Value Units
SCF Done: -2238.74023159 Eh
Zero-point correction 0.357103 Eh
Thermal correction to Energy 0.385263 Eh
Thermal correction to Enthalpy 0.386208 Eh
Thermal correction to Gibbs Free Energy 0.297027 Eh
Sum of electronic and zero-point Energies -2238.383128 Eh
Sum of electronic and thermal Energies -2238.354968 Eh
Sum of electronic and thermal Enthalpies -2238.354024 Eh
Sum of electronic and thermal Free Energies -2238.443205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3300 5.7030 -0.6205 10.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9601 -180.3337 -187.7236 -10.0385 -10.3730 0.6043

JOB |

Energies

Energy Value Units
SCF Done: -2238.74023159 Eh

Energy Value Units
HF -2238.7402316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3300 5.7030 -0.6205 10.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9601 -180.3337 -187.7236 -10.0385 -10.3730 0.6043

JOB |

Energies

Energy Value Units
SCF Done: -2238.74023159 Eh

Energy Value Units
HF -2238.7402316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3300 5.7030 -0.6205 10.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9601 -180.3337 -187.7236 -10.0385 -10.3730 0.6043

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2238.90017808 Eh

Energy Value Units
HF -2238.9001781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3320 5.5193 -0.4822 10.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1482 -179.4473 -186.6228 -9.7037 -9.8401 0.5785

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