GENERAL INFO

Title: rimsulfuron_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430917
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17N5O7S2
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: -2140.81066482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5145 -4.3467 3.2741 9.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0350 -173.9589 -164.0773 2.8010 -2.9428 1.4638

JOB |

Energies

Energy Value Units
SCF Done: -2140.81066482 Eh
Zero-point correction 0.330997 Eh
Thermal correction to Energy 0.358240 Eh
Thermal correction to Enthalpy 0.359184 Eh
Thermal correction to Gibbs Free Energy 0.271363 Eh
Sum of electronic and zero-point Energies -2140.479668 Eh
Sum of electronic and thermal Energies -2140.452425 Eh
Sum of electronic and thermal Enthalpies -2140.451481 Eh
Sum of electronic and thermal Free Energies -2140.539302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5145 -4.3467 3.2741 9.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0350 -173.9589 -164.0773 2.8010 -2.9428 1.4638

JOB |

Energies

Energy Value Units
SCF Done: -2140.81066482 Eh

Energy Value Units
HF -2140.8106648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5145 -4.3467 3.2741 9.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0350 -173.9589 -164.0773 2.8010 -2.9428 1.4638

JOB |

Energies

Energy Value Units
SCF Done: -2140.81066482 Eh

Energy Value Units
HF -2140.8106648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5145 -4.3467 3.2741 9.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0350 -173.9589 -164.0773 2.8010 -2.9428 1.4638

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2141.00601076 Eh

Energy Value Units
HF -2141.0060108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4481 -4.0550 3.1342 9.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6035 -172.5972 -163.3877 2.9938 -2.7074 1.3266

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