GENERAL INFO

Title: Ethiofencarb_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388486
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2S
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: -1031.85335646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0315 -0.0644 -1.0829 1.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0391 -98.4963 -99.1217 -0.5828 -4.1645 1.1613

JOB |

Energies

Energy Value Units
SCF Done: -1031.85335646 Eh
Zero-point correction 0.245177 Eh
Thermal correction to Energy 0.261087 Eh
Thermal correction to Enthalpy 0.262031 Eh
Thermal correction to Gibbs Free Energy 0.200858 Eh
Sum of electronic and zero-point Energies -1031.608180 Eh
Sum of electronic and thermal Energies -1031.592269 Eh
Sum of electronic and thermal Enthalpies -1031.591325 Eh
Sum of electronic and thermal Free Energies -1031.652499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0315 -0.0644 -1.0829 1.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0391 -98.4963 -99.1217 -0.5828 -4.1645 1.1613

JOB |

Energies

Energy Value Units
SCF Done: -1031.85335646 Eh

Energy Value Units
HF -1031.8533565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0315 -0.0644 -1.0829 1.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0391 -98.4963 -99.1217 -0.5828 -4.1645 1.1613

JOB |

Energies

Energy Value Units
SCF Done: -1031.85335646 Eh

Energy Value Units
HF -1031.8533565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0315 -0.0644 -1.0829 1.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0391 -98.4963 -99.1217 -0.5828 -4.1645 1.1613

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1031.90360386 Eh

Energy Value Units
HF -1031.9036039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0876 -0.0732 -1.1421 1.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4259 -98.2611 -98.7387 -0.7178 -4.1821 1.2990

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