GENERAL INFO

Title: isotianil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400679
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H5Cl2N3OS
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: -1980.50263888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0612 -1.0760 0.0022 4.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7751 -135.8270 -125.2285 -5.4169 0.0016 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1980.50263888 Eh
Zero-point correction 0.142330 Eh
Thermal correction to Energy 0.158052 Eh
Thermal correction to Enthalpy 0.158996 Eh
Thermal correction to Gibbs Free Energy 0.096384 Eh
Sum of electronic and zero-point Energies -1980.360309 Eh
Sum of electronic and thermal Energies -1980.344587 Eh
Sum of electronic and thermal Enthalpies -1980.343643 Eh
Sum of electronic and thermal Free Energies -1980.406255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0612 -1.0760 0.0022 4.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7751 -135.8270 -125.2285 -5.4169 0.0016 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1980.50263888 Eh

Energy Value Units
HF -1980.5026389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0612 -1.0760 0.0022 4.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7751 -135.8270 -125.2285 -5.4169 0.0016 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1980.50263888 Eh

Energy Value Units
HF -1980.5026389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0612 -1.0760 0.0022 4.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7751 -135.8270 -125.2285 -5.4169 0.0016 -0.0010

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1980.57420355 Eh

Energy Value Units
HF -1980.5742036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8833 -1.0852 0.0021 4.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6393 -135.2901 -124.5438 -5.3695 0.0016 -0.0009

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