GENERAL INFO

Title: silthiofam_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423756
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H21NOSiS
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: -1325.99841833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6921 3.1637 -1.9124 3.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1788 -110.1728 -125.5000 1.7362 -3.0873 2.1785

JOB |

Energies

Energy Value Units
SCF Done: -1325.99841833 Eh
Zero-point correction 0.311390 Eh
Thermal correction to Energy 0.333625 Eh
Thermal correction to Enthalpy 0.334569 Eh
Thermal correction to Gibbs Free Energy 0.259330 Eh
Sum of electronic and zero-point Energies -1325.687028 Eh
Sum of electronic and thermal Energies -1325.664794 Eh
Sum of electronic and thermal Enthalpies -1325.663850 Eh
Sum of electronic and thermal Free Energies -1325.739088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6921 3.1637 -1.9124 3.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1788 -110.1728 -125.5000 1.7362 -3.0873 2.1785

JOB |

Energies

Energy Value Units
SCF Done: -1325.99841833 Eh

Energy Value Units
HF -1325.9984183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6921 3.1637 -1.9124 3.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1788 -110.1728 -125.5000 1.7362 -3.0873 2.1785

JOB |

Energies

Energy Value Units
SCF Done: -1325.99841833 Eh

Energy Value Units
HF -1325.9984183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6921 3.1637 -1.9124 3.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1788 -110.1728 -125.5000 1.7362 -3.0873 2.1785

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1326.05695889 Eh

Energy Value Units
HF -1326.0569589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7041 3.1222 -1.8517 3.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1034 -110.2717 -124.9312 1.7375 -3.0368 2.1164

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