GENERAL INFO

Title: ethofumesate_CONF50_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369524
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: -1280.77731368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6409 -1.6510 3.6008 5.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5128 -117.3874 -124.2541 -10.2973 15.0526 -1.5779

JOB |

Energies

Energy Value Units
SCF Done: -1280.77731368 Eh
Zero-point correction 0.297756 Eh
Thermal correction to Energy 0.317031 Eh
Thermal correction to Enthalpy 0.317975 Eh
Thermal correction to Gibbs Free Energy 0.249297 Eh
Sum of electronic and zero-point Energies -1280.479558 Eh
Sum of electronic and thermal Energies -1280.460283 Eh
Sum of electronic and thermal Enthalpies -1280.459339 Eh
Sum of electronic and thermal Free Energies -1280.528017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6409 -1.6510 3.6008 5.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5128 -117.3874 -124.2541 -10.2973 15.0526 -1.5779

JOB |

Energies

Energy Value Units
SCF Done: -1280.77731368 Eh

Energy Value Units
HF -1280.7773137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6409 -1.6510 3.6008 5.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5128 -117.3874 -124.2541 -10.2973 15.0526 -1.5779

JOB |

Energies

Energy Value Units
SCF Done: -1280.77731368 Eh

Energy Value Units
HF -1280.7773137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6409 -1.6510 3.6008 5.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5128 -117.3874 -124.2541 -10.2973 15.0526 -1.5779

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1280.89480700 Eh

Energy Value Units
HF -1280.894807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5773 -1.6188 3.3445 5.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2070 -116.8781 -123.2100 -10.1635 14.1168 -1.3344

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