GENERAL INFO

Title: propyrisulfuron_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227304
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: -2238.73919784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5845 6.4253 -0.5791 9.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8393 -180.1137 -188.5262 13.9039 9.9374 1.1041

JOB |

Energies

Energy Value Units
SCF Done: -2238.73919784 Eh
Zero-point correction 0.357053 Eh
Thermal correction to Energy 0.385242 Eh
Thermal correction to Enthalpy 0.386186 Eh
Thermal correction to Gibbs Free Energy 0.296820 Eh
Sum of electronic and zero-point Energies -2238.382145 Eh
Sum of electronic and thermal Energies -2238.353956 Eh
Sum of electronic and thermal Enthalpies -2238.353012 Eh
Sum of electronic and thermal Free Energies -2238.442378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5845 6.4253 -0.5791 9.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8393 -180.1137 -188.5262 13.9039 9.9374 1.1041

JOB |

Energies

Energy Value Units
SCF Done: -2238.73919784 Eh

Energy Value Units
HF -2238.7391978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5845 6.4253 -0.5791 9.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8393 -180.1137 -188.5262 13.9039 9.9374 1.1041

JOB |

Energies

Energy Value Units
SCF Done: -2238.73919784 Eh

Energy Value Units
HF -2238.7391978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5845 6.4253 -0.5791 9.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8393 -180.1137 -188.5262 13.9039 9.9374 1.1041

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2238.89927843 Eh

Energy Value Units
HF -2238.8992784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6048 6.2526 -0.4299 9.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1222 -179.2268 -187.4114 13.4393 9.3778 1.0975

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