GENERAL INFO

Title: propyrisulfuron_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227302
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: -2238.73919785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5851 6.4255 -0.5774 9.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8441 -180.1155 -188.5227 13.8958 9.9427 1.1060

JOB |

Energies

Energy Value Units
SCF Done: -2238.73919785 Eh
Zero-point correction 0.357053 Eh
Thermal correction to Energy 0.385241 Eh
Thermal correction to Enthalpy 0.386185 Eh
Thermal correction to Gibbs Free Energy 0.296819 Eh
Sum of electronic and zero-point Energies -2238.382145 Eh
Sum of electronic and thermal Energies -2238.353957 Eh
Sum of electronic and thermal Enthalpies -2238.353013 Eh
Sum of electronic and thermal Free Energies -2238.442379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5851 6.4255 -0.5774 9.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8441 -180.1155 -188.5227 13.8958 9.9427 1.1060

JOB |

Energies

Energy Value Units
SCF Done: -2238.73919785 Eh

Energy Value Units
HF -2238.7391979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5851 6.4255 -0.5774 9.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8441 -180.1155 -188.5227 13.8958 9.9427 1.1060

JOB |

Energies

Energy Value Units
SCF Done: -2238.73919785 Eh

Energy Value Units
HF -2238.7391979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5851 6.4255 -0.5774 9.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8441 -180.1155 -188.5227 13.8958 9.9427 1.1060

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2238.89927831 Eh

Energy Value Units
HF -2238.8992783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6055 6.2527 -0.4282 9.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1266 -179.2286 -187.4078 13.4316 9.3827 1.0992

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