GENERAL INFO

Title: Ethiofencarb_CONF59_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388487
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: -1031.85198736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2274 -1.4140 -1.8064 3.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6309 -101.2093 -98.3062 1.8552 -6.0738 1.5833

JOB |

Energies

Energy Value Units
SCF Done: -1031.85198736 Eh
Zero-point correction 0.245090 Eh
Thermal correction to Energy 0.261283 Eh
Thermal correction to Enthalpy 0.262227 Eh
Thermal correction to Gibbs Free Energy 0.199388 Eh
Sum of electronic and zero-point Energies -1031.606897 Eh
Sum of electronic and thermal Energies -1031.590704 Eh
Sum of electronic and thermal Enthalpies -1031.589760 Eh
Sum of electronic and thermal Free Energies -1031.652600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2274 -1.4140 -1.8064 3.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6309 -101.2093 -98.3062 1.8552 -6.0738 1.5833

JOB |

Energies

Energy Value Units
SCF Done: -1031.85198736 Eh

Energy Value Units
HF -1031.8519874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2274 -1.4140 -1.8064 3.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6309 -101.2093 -98.3062 1.8552 -6.0738 1.5833

JOB |

Energies

Energy Value Units
SCF Done: -1031.85198736 Eh

Energy Value Units
HF -1031.8519874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2274 -1.4140 -1.8064 3.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6309 -101.2093 -98.3062 1.8552 -6.0738 1.5833

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1031.90226354 Eh

Energy Value Units
HF -1031.9022635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2115 -1.3458 -1.8344 3.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0674 -100.9575 -97.9480 1.7561 -6.0392 1.7234

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