GENERAL INFO

Title: silthiofam_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237139
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: -1325.99761340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1309 0.8653 -2.5112 2.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6657 -110.7009 -127.4350 -6.6914 4.5350 3.8314

JOB |

Energies

Energy Value Units
SCF Done: -1325.99761340 Eh
Zero-point correction 0.311048 Eh
Thermal correction to Energy 0.333494 Eh
Thermal correction to Enthalpy 0.334438 Eh
Thermal correction to Gibbs Free Energy 0.258010 Eh
Sum of electronic and zero-point Energies -1325.686566 Eh
Sum of electronic and thermal Energies -1325.664120 Eh
Sum of electronic and thermal Enthalpies -1325.663175 Eh
Sum of electronic and thermal Free Energies -1325.739604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1309 0.8653 -2.5112 2.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6657 -110.7009 -127.4350 -6.6914 4.5350 3.8314

JOB |

Energies

Energy Value Units
SCF Done: -1325.99761340 Eh

Energy Value Units
HF -1325.9976134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1309 0.8653 -2.5112 2.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6657 -110.7009 -127.4350 -6.6914 4.5350 3.8314

JOB |

Energies

Energy Value Units
SCF Done: -1325.99761340 Eh

Energy Value Units
HF -1325.9976134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1309 0.8653 -2.5112 2.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6657 -110.7009 -127.4350 -6.6914 4.5350 3.8314

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1326.05623274 Eh

Energy Value Units
HF -1326.0562327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1210 0.8680 -2.4539 2.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6076 -110.7305 -126.8455 -6.5728 4.5132 3.7505

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