GENERAL INFO

Title: prothioconazole_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431962
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H15Cl2N3OS
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: -2100.87159228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5729 -4.2532 -1.5372 4.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1132 -161.7762 -138.3883 23.7586 7.4029 0.2240

JOB |

Energies

Energy Value Units
SCF Done: -2100.87159228 Eh
Zero-point correction 0.275583 Eh
Thermal correction to Energy 0.294713 Eh
Thermal correction to Enthalpy 0.295657 Eh
Thermal correction to Gibbs Free Energy 0.226686 Eh
Sum of electronic and zero-point Energies -2100.596010 Eh
Sum of electronic and thermal Energies -2100.576879 Eh
Sum of electronic and thermal Enthalpies -2100.575935 Eh
Sum of electronic and thermal Free Energies -2100.644907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5729 -4.2532 -1.5372 4.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1132 -161.7762 -138.3883 23.7586 7.4029 0.2240

JOB |

Energies

Energy Value Units
SCF Done: -2100.87159228 Eh

Energy Value Units
HF -2100.8715923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5729 -4.2532 -1.5372 4.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1132 -161.7762 -138.3883 23.7586 7.4029 0.2240

JOB |

Energies

Energy Value Units
SCF Done: -2100.87159228 Eh

Energy Value Units
HF -2100.8715923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5729 -4.2532 -1.5372 4.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1132 -161.7762 -138.3883 23.7586 7.4029 0.2240

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2100.94029435 Eh

Energy Value Units
HF -2100.9402944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5823 -4.2349 -1.4714 4.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6545 -160.9030 -137.9732 23.0605 7.3224 0.0523

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