GENERAL INFO

Title: pyrithiobac-Na_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430945
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: -1771.13922822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3828 1.7965 1.9077 2.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6913 -140.1263 -125.8585 10.6436 11.1828 -4.9087

JOB |

Energies

Energy Value Units
SCF Done: -1771.13922822 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 -1770.911616 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
-0.3828 1.7965 1.9077 2.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6913 -140.1263 -125.8585 10.6436 11.1828 -4.9087

JOB |

Energies

Energy Value Units
SCF Done: -1771.13922822 Eh

Energy Value Units
HF -1771.1392282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3828 1.7965 1.9077 2.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6913 -140.1263 -125.8585 10.6436 11.1828 -4.9087

JOB |

Energies

Energy Value Units
SCF Done: -1771.13922822 Eh

Energy Value Units
HF -1771.1392282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3828 1.7965 1.9077 2.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6913 -140.1263 -125.8585 10.6436 11.1828 -4.9087

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1771.21836617 Eh

Energy Value Units
HF -1771.2183662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4446 1.8718 1.8748 2.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0720 -139.1358 -125.8890 9.7846 11.0224 -4.9481

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