GENERAL INFO

Title: metsulfuron-methyl_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431143
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: -1666.23335936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6003 2.9286 -4.5644 5.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8222 -152.0834 -158.3931 8.6587 -13.7200 2.8837

JOB |

Energies

Energy Value Units
SCF Done: -1666.23335936 Eh
Zero-point correction 0.302434 Eh
Thermal correction to Energy 0.327153 Eh
Thermal correction to Enthalpy 0.328097 Eh
Thermal correction to Gibbs Free Energy 0.244660 Eh
Sum of electronic and zero-point Energies -1665.930925 Eh
Sum of electronic and thermal Energies -1665.906206 Eh
Sum of electronic and thermal Enthalpies -1665.905262 Eh
Sum of electronic and thermal Free Energies -1665.988700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6003 2.9286 -4.5644 5.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8222 -152.0834 -158.3931 8.6587 -13.7200 2.8837

JOB |

Energies

Energy Value Units
SCF Done: -1666.23335936 Eh

Energy Value Units
HF -1666.2333594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6003 2.9286 -4.5644 5.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8222 -152.0834 -158.3931 8.6587 -13.7200 2.8837

JOB |

Energies

Energy Value Units
SCF Done: -1666.23335936 Eh

Energy Value Units
HF -1666.2333594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6003 2.9286 -4.5644 5.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8222 -152.0834 -158.3931 8.6587 -13.7200 2.8837

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1666.37775070 Eh

Energy Value Units
HF -1666.3777507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5117 2.9235 -4.3651 5.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7898 -151.1852 -157.4582 8.4637 -13.2934 2.8071

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