GENERAL INFO

Title: Ethiofencarb_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388489
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: -1031.85381351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2580 -1.2035 -1.8680 3.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2293 -101.2651 -98.8060 2.4881 -4.9214 0.8607

JOB |

Energies

Energy Value Units
SCF Done: -1031.85381351 Eh
Zero-point correction 0.245292 Eh
Thermal correction to Energy 0.261215 Eh
Thermal correction to Enthalpy 0.262160 Eh
Thermal correction to Gibbs Free Energy 0.200700 Eh
Sum of electronic and zero-point Energies -1031.608522 Eh
Sum of electronic and thermal Energies -1031.592598 Eh
Sum of electronic and thermal Enthalpies -1031.591654 Eh
Sum of electronic and thermal Free Energies -1031.653113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2580 -1.2035 -1.8680 3.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2293 -101.2651 -98.8060 2.4881 -4.9214 0.8607

JOB |

Energies

Energy Value Units
SCF Done: -1031.85381351 Eh

Energy Value Units
HF -1031.8538135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2580 -1.2035 -1.8680 3.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2293 -101.2651 -98.8060 2.4881 -4.9214 0.8607

JOB |

Energies

Energy Value Units
SCF Done: -1031.85381351 Eh

Energy Value Units
HF -1031.8538135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2580 -1.2035 -1.8680 3.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2293 -101.2651 -98.8060 2.4881 -4.9214 0.8607

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1031.90403389 Eh

Energy Value Units
HF -1031.9040339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2517 -1.1506 -1.8885 3.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6448 -100.9890 -98.3870 2.2970 -4.9046 1.0141

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