GENERAL INFO

Title: Propargite_CONF137_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342994
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H26O4S
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: -1439.01722698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3887 0.5152 1.0630 1.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6162 -148.7868 -155.9061 -2.9929 -3.1476 -2.3383

JOB |

Energies

Energy Value Units
SCF Done: -1439.01722698 Eh
Zero-point correction 0.418405 Eh
Thermal correction to Energy 0.443012 Eh
Thermal correction to Enthalpy 0.443956 Eh
Thermal correction to Gibbs Free Energy 0.362449 Eh
Sum of electronic and zero-point Energies -1438.598822 Eh
Sum of electronic and thermal Energies -1438.574215 Eh
Sum of electronic and thermal Enthalpies -1438.573271 Eh
Sum of electronic and thermal Free Energies -1438.654778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3887 0.5152 1.0630 1.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6162 -148.7868 -155.9061 -2.9929 -3.1476 -2.3383

JOB |

Energies

Energy Value Units
SCF Done: -1439.01722698 Eh

Energy Value Units
HF -1439.017227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3887 0.5152 1.0630 1.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6162 -148.7868 -155.9061 -2.9929 -3.1476 -2.3383

JOB |

Energies

Energy Value Units
SCF Done: -1439.01722698 Eh

Energy Value Units
HF -1439.017227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3887 0.5152 1.0630 1.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6162 -148.7868 -155.9061 -2.9929 -3.1476 -2.3383

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1439.12393914 Eh

Energy Value Units
HF -1439.1239391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3245 0.3858 1.1277 1.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1318 -148.5106 -155.3135 -3.1975 -2.4288 -1.7845

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