GENERAL INFO

Title: Butoxycarboxim_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388754
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H14N2O4S
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1083.96988858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5887 4.1934 3.6353 7.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4142 -93.8638 -88.4089 -38.6473 16.5044 -2.1302

JOB |

Energies

Energy Value Units
SCF Done: -1083.96988858 Eh
Zero-point correction 0.221724 Eh
Thermal correction to Energy 0.238358 Eh
Thermal correction to Enthalpy 0.239302 Eh
Thermal correction to Gibbs Free Energy 0.176486 Eh
Sum of electronic and zero-point Energies -1083.748164 Eh
Sum of electronic and thermal Energies -1083.731531 Eh
Sum of electronic and thermal Enthalpies -1083.730587 Eh
Sum of electronic and thermal Free Energies -1083.793402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5887 4.1934 3.6353 7.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4142 -93.8638 -88.4089 -38.6473 16.5044 -2.1302

JOB |

Energies

Energy Value Units
SCF Done: -1083.96988858 Eh

Energy Value Units
HF -1083.9698886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5887 4.1934 3.6353 7.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4142 -93.8638 -88.4089 -38.6473 16.5044 -2.1302

JOB |

Energies

Energy Value Units
SCF Done: -1083.96988858 Eh

Energy Value Units
HF -1083.9698886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5887 4.1934 3.6353 7.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4142 -93.8638 -88.4089 -38.6473 16.5044 -2.1302

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1084.05926873 Eh

Energy Value Units
HF -1084.0592687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6636 3.9854 3.5459 7.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8648 -92.9207 -87.8493 -37.6136 16.0723 -2.1096

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