GENERAL INFO

Title: Butoxycarboxim_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388759
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

JOB |

Energies

Energy Value Units
SCF Done: -1083.93825310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0971 -2.0750 2.9358 3.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3467 -84.9691 -91.2203 -16.0331 6.0924 5.8061

JOB |

Energies

Energy Value Units
SCF Done: -1083.93825310 Eh
Zero-point correction 0.221540 Eh
Thermal correction to Energy 0.238575 Eh
Thermal correction to Enthalpy 0.239519 Eh
Thermal correction to Gibbs Free Energy 0.174900 Eh
Sum of electronic and zero-point Energies -1083.716713 Eh
Sum of electronic and thermal Energies -1083.699678 Eh
Sum of electronic and thermal Enthalpies -1083.698734 Eh
Sum of electronic and thermal Free Energies -1083.763353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0971 -2.0750 2.9358 3.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3467 -84.9691 -91.2203 -16.0331 6.0924 5.8061

JOB |

Energies

Energy Value Units
SCF Done: -1083.93825310 Eh

Energy Value Units
HF -1083.9382531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0971 -2.0750 2.9358 3.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3467 -84.9691 -91.2203 -16.0331 6.0924 5.8061

JOB |

Energies

Energy Value Units
SCF Done: -1083.93825310 Eh

Energy Value Units
HF -1083.9382531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0971 -2.0750 2.9358 3.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3467 -84.9691 -91.2203 -16.0331 6.0924 5.8061

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1084.03217583 Eh

Energy Value Units
HF -1084.0321758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8417 -1.9972 2.8107 3.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8514 -84.4949 -90.6084 -15.4473 5.9923 5.4368

Report data Creative Commons License
This HTML file Creative Commons License