GENERAL INFO

Title: chlorsulfuron_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431513
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H12ClN5O4S
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: -1897.90374531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3335 -2.9205 -2.9833 4.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3146 -147.3479 -152.1468 -5.8144 -14.7752 3.3964

JOB |

Energies

Energy Value Units
SCF Done: -1897.90374531 Eh
Zero-point correction 0.250205 Eh
Thermal correction to Energy 0.271639 Eh
Thermal correction to Enthalpy 0.272583 Eh
Thermal correction to Gibbs Free Energy 0.196687 Eh
Sum of electronic and zero-point Energies -1897.653541 Eh
Sum of electronic and thermal Energies -1897.632106 Eh
Sum of electronic and thermal Enthalpies -1897.631162 Eh
Sum of electronic and thermal Free Energies -1897.707058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3335 -2.9205 -2.9833 4.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3146 -147.3479 -152.1468 -5.8144 -14.7752 3.3964

JOB |

Energies

Energy Value Units
SCF Done: -1897.90374531 Eh

Energy Value Units
HF -1897.9037453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3335 -2.9205 -2.9833 4.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3146 -147.3479 -152.1468 -5.8144 -14.7752 3.3964

JOB |

Energies

Energy Value Units
SCF Done: -1897.90374531 Eh

Energy Value Units
HF -1897.9037453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3335 -2.9205 -2.9833 4.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3146 -147.3479 -152.1468 -5.8144 -14.7752 3.3964

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1898.03750202 Eh

Energy Value Units
HF -1898.037502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4680 -2.7197 -2.9031 4.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6160 -146.2528 -151.0538 -5.7181 -14.1698 3.1218

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