GENERAL INFO

Title: rimsulfuron_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227230
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: -2140.81103703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2966 -5.1431 3.5802 9.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2830 -173.6816 -166.4049 -6.0931 5.1908 2.3502

JOB |

Energies

Energy Value Units
SCF Done: -2140.81103703 Eh
Zero-point correction 0.330677 Eh
Thermal correction to Energy 0.358083 Eh
Thermal correction to Enthalpy 0.359027 Eh
Thermal correction to Gibbs Free Energy 0.269425 Eh
Sum of electronic and zero-point Energies -2140.480360 Eh
Sum of electronic and thermal Energies -2140.452954 Eh
Sum of electronic and thermal Enthalpies -2140.452010 Eh
Sum of electronic and thermal Free Energies -2140.541612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2966 -5.1431 3.5802 9.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2830 -173.6816 -166.4049 -6.0931 5.1908 2.3502

JOB |

Energies

Energy Value Units
SCF Done: -2140.81103703 Eh

Energy Value Units
HF -2140.811037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2966 -5.1431 3.5802 9.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2830 -173.6816 -166.4049 -6.0931 5.1908 2.3502

JOB |

Energies

Energy Value Units
SCF Done: -2140.81103703 Eh

Energy Value Units
HF -2140.811037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2966 -5.1431 3.5802 9.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2830 -173.6816 -166.4049 -6.0931 5.1908 2.3502

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2141.00688886 Eh

Energy Value Units
HF -2141.0068889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2453 -4.8140 3.4418 9.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9136 -172.3494 -165.5430 -6.1095 4.8418 2.1850

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