GENERAL INFO

Title: Propargite_CONF135_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342995
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: -1439.01739645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4433 0.4726 1.0815 1.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4399 -148.8892 -156.0192 -3.0946 -3.1374 -2.5094

JOB |

Energies

Energy Value Units
SCF Done: -1439.01739645 Eh
Zero-point correction 0.418483 Eh
Thermal correction to Energy 0.443045 Eh
Thermal correction to Enthalpy 0.443989 Eh
Thermal correction to Gibbs Free Energy 0.362926 Eh
Sum of electronic and zero-point Energies -1438.598914 Eh
Sum of electronic and thermal Energies -1438.574351 Eh
Sum of electronic and thermal Enthalpies -1438.573407 Eh
Sum of electronic and thermal Free Energies -1438.654471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4433 0.4726 1.0815 1.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4399 -148.8892 -156.0192 -3.0946 -3.1374 -2.5094

JOB |

Energies

Energy Value Units
SCF Done: -1439.01739645 Eh

Energy Value Units
HF -1439.0173964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4433 0.4726 1.0815 1.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4399 -148.8892 -156.0192 -3.0946 -3.1374 -2.5094

JOB |

Energies

Energy Value Units
SCF Done: -1439.01739645 Eh

Energy Value Units
HF -1439.0173964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4433 0.4726 1.0815 1.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4399 -148.8892 -156.0192 -3.0946 -3.1374 -2.5094

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1439.12411301 Eh

Energy Value Units
HF -1439.124113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3855 0.3365 1.1489 1.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9519 -148.6082 -155.4138 -3.2855 -2.4372 -1.9492

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