GENERAL INFO

Title: silthiofam_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237138
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: -1325.99761345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1306 0.8650 -2.5121 2.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6681 -110.6986 -127.4359 6.6904 -4.5338 3.8318

JOB |

Energies

Energy Value Units
SCF Done: -1325.99761345 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 -1325.664119 Eh
Sum of electronic and thermal Enthalpies -1325.663175 Eh
Sum of electronic and thermal Free Energies -1325.739603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1306 0.8650 -2.5121 2.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6681 -110.6986 -127.4359 6.6904 -4.5338 3.8318

JOB |

Energies

Energy Value Units
SCF Done: -1325.99761345 Eh

Energy Value Units
HF -1325.9976135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1306 0.8650 -2.5121 2.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6680 -110.6986 -127.4359 6.6904 -4.5338 3.8318

JOB |

Energies

Energy Value Units
SCF Done: -1325.99761345 Eh

Energy Value Units
HF -1325.9976135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1306 0.8650 -2.5121 2.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6680 -110.6986 -127.4359 6.6904 -4.5338 3.8318

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1326.05623339 Eh

Energy Value Units
HF -1326.0562334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1208 0.8678 -2.4547 2.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6098 -110.7282 -126.8464 6.5717 -4.5122 3.7507

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