GENERAL INFO

Title: pyrazosulfuron-ethyl_CONF55_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431027
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H18N6O7S
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: -1798.03368223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5047 3.1906 -2.5915 5.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7176 -161.5976 -170.2532 -6.8032 -4.5110 3.2153

JOB |

Energies

Energy Value Units
SCF Done: -1798.03368223 Eh
Zero-point correction 0.346688 Eh
Thermal correction to Energy 0.374259 Eh
Thermal correction to Enthalpy 0.375203 Eh
Thermal correction to Gibbs Free Energy 0.286660 Eh
Sum of electronic and zero-point Energies -1797.686994 Eh
Sum of electronic and thermal Energies -1797.659423 Eh
Sum of electronic and thermal Enthalpies -1797.658479 Eh
Sum of electronic and thermal Free Energies -1797.747022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5047 3.1906 -2.5915 5.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7176 -161.5976 -170.2532 -6.8032 -4.5110 3.2153

JOB |

Energies

Energy Value Units
SCF Done: -1798.03368223 Eh

Energy Value Units
HF -1798.0336822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5047 3.1906 -2.5915 5.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7176 -161.5976 -170.2532 -6.8032 -4.5110 3.2153

JOB |

Energies

Energy Value Units
SCF Done: -1798.03368223 Eh

Energy Value Units
HF -1798.0336822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5047 3.1906 -2.5915 5.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7176 -161.5976 -170.2532 -6.8032 -4.5110 3.2153

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1798.18856836 Eh

Energy Value Units
HF -1798.1885684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5388 3.1487 -2.4319 5.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2057 -160.7019 -169.3244 -6.4749 -4.1927 3.0208

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