GENERAL INFO

Title: propyrisulfuron_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431057
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: -2238.73852624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5488 6.6238 -0.8909 9.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0539 -179.8041 -187.0949 16.6575 8.7002 -0.4388

JOB |

Energies

Energy Value Units
SCF Done: -2238.73852624 Eh
Zero-point correction 0.356904 Eh
Thermal correction to Energy 0.385150 Eh
Thermal correction to Enthalpy 0.386094 Eh
Thermal correction to Gibbs Free Energy 0.296696 Eh
Sum of electronic and zero-point Energies -2238.381622 Eh
Sum of electronic and thermal Energies -2238.353377 Eh
Sum of electronic and thermal Enthalpies -2238.352432 Eh
Sum of electronic and thermal Free Energies -2238.441830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5488 6.6238 -0.8909 9.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0539 -179.8041 -187.0949 16.6575 8.7002 -0.4388

JOB |

Energies

Energy Value Units
SCF Done: -2238.73852624 Eh

Energy Value Units
HF -2238.7385262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5488 6.6238 -0.8909 9.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0539 -179.8041 -187.0949 16.6575 8.7002 -0.4388

JOB |

Energies

Energy Value Units
SCF Done: -2238.73852624 Eh

Energy Value Units
HF -2238.7385262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5488 6.6238 -0.8909 9.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0539 -179.8041 -187.0949 16.6575 8.7002 -0.4388

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2238.89871161 Eh

Energy Value Units
HF -2238.8987116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6038 6.4551 -0.7498 9.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3019 -178.9537 -186.0446 16.1927 8.1755 -0.3680

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