GENERAL INFO

Title: ethametsulfuron-methyl_CONF466_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431450
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N6O6S
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: -1760.94969188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3192 6.0770 -3.7578 7.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4233 -160.7395 -170.9435 -7.2437 -22.0683 3.7256

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Energies

Energy Value Units
SCF Done: -1760.94969188 Eh
Zero-point correction 0.348382 Eh
Thermal correction to Energy 0.375668 Eh
Thermal correction to Enthalpy 0.376612 Eh
Thermal correction to Gibbs Free Energy 0.288287 Eh
Sum of electronic and zero-point Energies -1760.601310 Eh
Sum of electronic and thermal Energies -1760.574024 Eh
Sum of electronic and thermal Enthalpies -1760.573080 Eh
Sum of electronic and thermal Free Energies -1760.661405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3192 6.0770 -3.7578 7.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4234 -160.7395 -170.9435 -7.2437 -22.0683 3.7256

JOB |

Energies

Energy Value Units
SCF Done: -1760.94969188 Eh

Energy Value Units
HF -1760.9496919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3192 6.0770 -3.7578 7.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4234 -160.7395 -170.9435 -7.2437 -22.0683 3.7256

JOB |

Energies

Energy Value Units
SCF Done: -1760.94969188 Eh

Energy Value Units
HF -1760.9496919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3192 6.0770 -3.7578 7.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4234 -160.7395 -170.9435 -7.2437 -22.0683 3.7256

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1761.10045794 Eh

Energy Value Units
HF -1761.1004579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3145 5.9081 -3.6042 7.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8076 -160.0091 -169.9176 -6.4807 -21.2033 3.6700

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