GENERAL INFO

Title: pyrithiobac-Na_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430946
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H11ClN2O4S
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: -1771.13922820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3814 1.7958 1.9074 2.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6851 -140.1248 -125.8623 -10.6370 -11.1868 -4.9141

JOB |

Energies

Energy Value Units
SCF Done: -1771.13922820 Eh
Zero-point correction 0.227613 Eh
Thermal correction to Energy 0.247656 Eh
Thermal correction to Enthalpy 0.248600 Eh
Thermal correction to Gibbs Free Energy 0.176128 Eh
Sum of electronic and zero-point Energies -1770.911615 Eh
Sum of electronic and thermal Energies -1770.891572 Eh
Sum of electronic and thermal Enthalpies -1770.890628 Eh
Sum of electronic and thermal Free Energies -1770.963100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3814 1.7958 1.9074 2.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6851 -140.1248 -125.8623 -10.6370 -11.1868 -4.9141

JOB |

Energies

Energy Value Units
SCF Done: -1771.13922820 Eh

Energy Value Units
HF -1771.1392282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3814 1.7958 1.9074 2.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6851 -140.1248 -125.8623 -10.6370 -11.1868 -4.9141

JOB |

Energies

Energy Value Units
SCF Done: -1771.13922820 Eh

Energy Value Units
HF -1771.1392282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3814 1.7958 1.9074 2.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6851 -140.1248 -125.8623 -10.6370 -11.1868 -4.9141

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1771.21836638 Eh

Energy Value Units
HF -1771.2183664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4433 1.8712 1.8746 2.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0660 -139.1343 -125.8928 -9.7782 -11.0260 -4.9532

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