GENERAL INFO

Title: dimethenamid_CONF57_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369567
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H18ClNO2S
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: -1531.97910098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7366 -2.3938 0.5614 2.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2620 -124.7768 -116.2193 6.3068 8.8002 -2.0026

JOB |

Energies

Energy Value Units
SCF Done: -1531.97910098 Eh
Zero-point correction 0.285544 Eh
Thermal correction to Energy 0.304941 Eh
Thermal correction to Enthalpy 0.305885 Eh
Thermal correction to Gibbs Free Energy 0.236921 Eh
Sum of electronic and zero-point Energies -1531.693557 Eh
Sum of electronic and thermal Energies -1531.674160 Eh
Sum of electronic and thermal Enthalpies -1531.673216 Eh
Sum of electronic and thermal Free Energies -1531.742180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7366 -2.3938 0.5614 2.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2620 -124.7768 -116.2193 6.3068 8.8002 -2.0026

JOB |

Energies

Energy Value Units
SCF Done: -1531.97910098 Eh

Energy Value Units
HF -1531.979101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7366 -2.3938 0.5614 2.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2620 -124.7768 -116.2193 6.3068 8.8002 -2.0026

JOB |

Energies

Energy Value Units
SCF Done: -1531.97910098 Eh

Energy Value Units
HF -1531.979101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7366 -2.3938 0.5614 2.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2620 -124.7768 -116.2193 6.3068 8.8002 -2.0026

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1532.03686810 Eh

Energy Value Units
HF -1532.0368681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7794 -2.3427 0.5474 2.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6165 -124.0717 -116.0676 6.2557 8.6261 -2.0382

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