GENERAL INFO

Title: imibenconazole_trans_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432223
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H13Cl3N4S
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: -2653.77638421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8913 -3.4247 -1.1401 3.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5842 -168.7363 -179.3574 -0.1088 2.0034 -1.5213

JOB |

Energies

Energy Value Units
SCF Done: -2653.77638421 Eh
Zero-point correction 0.271443 Eh
Thermal correction to Energy 0.293922 Eh
Thermal correction to Enthalpy 0.294866 Eh
Thermal correction to Gibbs Free Energy 0.214509 Eh
Sum of electronic and zero-point Energies -2653.504941 Eh
Sum of electronic and thermal Energies -2653.482463 Eh
Sum of electronic and thermal Enthalpies -2653.481518 Eh
Sum of electronic and thermal Free Energies -2653.561876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8913 -3.4247 -1.1401 3.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5842 -168.7363 -179.3575 -0.1088 2.0034 -1.5213

JOB |

Energies

Energy Value Units
SCF Done: -2653.77638421 Eh

Energy Value Units
HF -2653.7763842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8913 -3.4247 -1.1401 3.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5842 -168.7363 -179.3574 -0.1088 2.0034 -1.5213

JOB |

Energies

Energy Value Units
SCF Done: -2653.77638421 Eh

Energy Value Units
HF -2653.7763842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8913 -3.4247 -1.1401 3.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5842 -168.7363 -179.3574 -0.1088 2.0034 -1.5213

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2653.86088601 Eh

Energy Value Units
HF -2653.860886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9568 -3.4046 -1.1507 3.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0150 -168.4290 -178.4550 -0.1749 1.7976 -1.4925

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