GENERAL INFO

Title: dimethenamid_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369569
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: -1531.97728249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1081 -1.8486 1.0955 3.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1606 -126.0601 -112.4591 -0.9139 3.4048 -2.9574

JOB |

Energies

Energy Value Units
SCF Done: -1531.97728249 Eh
Zero-point correction 0.285487 Eh
Thermal correction to Energy 0.305021 Eh
Thermal correction to Enthalpy 0.305966 Eh
Thermal correction to Gibbs Free Energy 0.236347 Eh
Sum of electronic and zero-point Energies -1531.691796 Eh
Sum of electronic and thermal Energies -1531.672261 Eh
Sum of electronic and thermal Enthalpies -1531.671317 Eh
Sum of electronic and thermal Free Energies -1531.740935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1081 -1.8486 1.0955 3.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1606 -126.0601 -112.4591 -0.9139 3.4048 -2.9574

JOB |

Energies

Energy Value Units
SCF Done: -1531.97728249 Eh

Energy Value Units
HF -1531.9772825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1081 -1.8486 1.0955 3.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1606 -126.0601 -112.4591 -0.9139 3.4048 -2.9574

JOB |

Energies

Energy Value Units
SCF Done: -1531.97728249 Eh

Energy Value Units
HF -1531.9772825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1081 -1.8486 1.0955 3.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1606 -126.0601 -112.4591 -0.9139 3.4048 -2.9574

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1532.03559378 Eh

Energy Value Units
HF -1532.0355938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0537 -1.8427 1.0451 2.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9967 -125.2941 -112.3272 -0.5033 3.6094 -2.8419

Report data Creative Commons License
This HTML file Creative Commons License