GENERAL INFO

Title: ethofumesate_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369522
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H18O5S
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: -1280.77726998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2439 -0.2756 2.4107 2.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8516 -119.0404 -124.2488 3.8825 -15.8830 -0.6339

JOB |

Energies

Energy Value Units
SCF Done: -1280.77726998 Eh
Zero-point correction 0.297479 Eh
Thermal correction to Energy 0.316935 Eh
Thermal correction to Enthalpy 0.317879 Eh
Thermal correction to Gibbs Free Energy 0.248044 Eh
Sum of electronic and zero-point Energies -1280.479791 Eh
Sum of electronic and thermal Energies -1280.460335 Eh
Sum of electronic and thermal Enthalpies -1280.459391 Eh
Sum of electronic and thermal Free Energies -1280.529226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2439 -0.2756 2.4107 2.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8516 -119.0404 -124.2488 3.8825 -15.8830 -0.6339

JOB |

Energies

Energy Value Units
SCF Done: -1280.77726998 Eh

Energy Value Units
HF -1280.77727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2439 -0.2756 2.4107 2.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8516 -119.0404 -124.2488 3.8825 -15.8830 -0.6339

JOB |

Energies

Energy Value Units
SCF Done: -1280.77726998 Eh

Energy Value Units
HF -1280.77727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2439 -0.2756 2.4107 2.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8516 -119.0404 -124.2488 3.8825 -15.8830 -0.6339

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1280.89380273 Eh

Energy Value Units
HF -1280.8938027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2599 -0.2792 2.3806 2.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4698 -118.4539 -123.2012 3.9259 -15.3870 -0.6983

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