GENERAL INFO

Title: metsulfuron-methyl_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431145
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: -1666.23335965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5954 2.9297 -4.5501 5.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6654 -152.0932 -158.4637 8.6493 -13.7769 2.8555

JOB |

Energies

Energy Value Units
SCF Done: -1666.23335965 Eh
Zero-point correction 0.302449 Eh
Thermal correction to Energy 0.327151 Eh
Thermal correction to Enthalpy 0.328095 Eh
Thermal correction to Gibbs Free Energy 0.245040 Eh
Sum of electronic and zero-point Energies -1665.930911 Eh
Sum of electronic and thermal Energies -1665.906209 Eh
Sum of electronic and thermal Enthalpies -1665.905265 Eh
Sum of electronic and thermal Free Energies -1665.988320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5954 2.9297 -4.5501 5.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6654 -152.0932 -158.4637 8.6493 -13.7769 2.8555

JOB |

Energies

Energy Value Units
SCF Done: -1666.23335965 Eh

Energy Value Units
HF -1666.2333596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5954 2.9297 -4.5501 5.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6654 -152.0932 -158.4637 8.6493 -13.7769 2.8555

JOB |

Energies

Energy Value Units
SCF Done: -1666.23335965 Eh

Energy Value Units
HF -1666.2333596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5954 2.9297 -4.5501 5.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6654 -152.0932 -158.4637 8.6493 -13.7769 2.8555

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1666.37774643 Eh

Energy Value Units
HF -1666.3777464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5090 2.9229 -4.3520 5.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6558 -151.1925 -157.5247 8.4588 -13.3473 2.7819

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