GENERAL INFO

Title: pyrithiobac-Na_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430947
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: -1771.14030532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5874 -0.9921 1.4016 1.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1437 -136.9326 -124.0250 -5.8139 -8.4079 2.1389

JOB |

Energies

Energy Value Units
SCF Done: -1771.14030532 Eh
Zero-point correction 0.227813 Eh
Thermal correction to Energy 0.247734 Eh
Thermal correction to Enthalpy 0.248678 Eh
Thermal correction to Gibbs Free Energy 0.177367 Eh
Sum of electronic and zero-point Energies -1770.912492 Eh
Sum of electronic and thermal Energies -1770.892571 Eh
Sum of electronic and thermal Enthalpies -1770.891627 Eh
Sum of electronic and thermal Free Energies -1770.962938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5874 -0.9921 1.4016 1.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1437 -136.9326 -124.0250 -5.8139 -8.4079 2.1389

JOB |

Energies

Energy Value Units
SCF Done: -1771.14030532 Eh

Energy Value Units
HF -1771.1403053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5874 -0.9921 1.4016 1.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1437 -136.9326 -124.0250 -5.8139 -8.4079 2.1389

JOB |

Energies

Energy Value Units
SCF Done: -1771.14030532 Eh

Energy Value Units
HF -1771.1403053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5874 -0.9921 1.4016 1.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1437 -136.9326 -124.0250 -5.8139 -8.4079 2.1389

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1771.21939612 Eh

Energy Value Units
HF -1771.2193961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5494 -0.9418 1.3692 1.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5513 -135.9156 -124.0292 -4.9250 -8.1075 2.2789

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