GENERAL INFO

Title: metsulfuron-methyl_2_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227396
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H15N5O6S
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: -1666.23335688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6103 2.9411 -4.5972 5.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1146 -152.0950 -158.2419 8.5908 -13.5718 2.8912

JOB |

Energies

Energy Value Units
SCF Done: -1666.23335688 Eh
Zero-point correction 0.302404 Eh
Thermal correction to Energy 0.326214 Eh
Thermal correction to Enthalpy 0.327158 Eh
Thermal correction to Gibbs Free Energy 0.247063 Eh
Sum of electronic and zero-point Energies -1665.930953 Eh
Sum of electronic and thermal Energies -1665.907143 Eh
Sum of electronic and thermal Enthalpies -1665.906199 Eh
Sum of electronic and thermal Free Energies -1665.986293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6103 2.9411 -4.5972 5.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1146 -152.0950 -158.2419 8.5908 -13.5718 2.8912

JOB |

Energies

Energy Value Units
SCF Done: -1666.23335688 Eh

Energy Value Units
HF -1666.2333569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6103 2.9411 -4.5972 5.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1146 -152.0950 -158.2419 8.5908 -13.5718 2.8912

JOB |

Energies

Energy Value Units
SCF Done: -1666.23335688 Eh

Energy Value Units
HF -1666.2333569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6103 2.9411 -4.5972 5.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1146 -152.0950 -158.2419 8.5908 -13.5718 2.8912

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1666.37774919 Eh

Energy Value Units
HF -1666.3777492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5187 2.9367 -4.3957 5.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0487 -151.1977 -157.3163 8.3985 -13.1539 2.8123

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