GENERAL INFO

Title: silthiofam_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237140
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: -1325.99761311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1294 0.8656 -2.5130 2.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6477 -110.7242 -127.4356 6.6985 -4.5264 3.8460

JOB |

Energies

Energy Value Units
SCF Done: -1325.99761311 Eh
Zero-point correction 0.311047 Eh
Thermal correction to Energy 0.333495 Eh
Thermal correction to Enthalpy 0.334439 Eh
Thermal correction to Gibbs Free Energy 0.257993 Eh
Sum of electronic and zero-point Energies -1325.686566 Eh
Sum of electronic and thermal Energies -1325.664118 Eh
Sum of electronic and thermal Enthalpies -1325.663174 Eh
Sum of electronic and thermal Free Energies -1325.739620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1294 0.8656 -2.5130 2.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6477 -110.7242 -127.4356 6.6985 -4.5264 3.8460

JOB |

Energies

Energy Value Units
SCF Done: -1325.99761311 Eh

Energy Value Units
HF -1325.9976131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1294 0.8656 -2.5130 2.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6477 -110.7242 -127.4356 6.6985 -4.5264 3.8460

JOB |

Energies

Energy Value Units
SCF Done: -1325.99761311 Eh

Energy Value Units
HF -1325.9976131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1294 0.8656 -2.5130 2.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6477 -110.7242 -127.4356 6.6985 -4.5264 3.8460

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1326.05623175 Eh

Energy Value Units
HF -1326.0562318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1196 0.8684 -2.4555 2.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5896 -110.7532 -126.8462 6.5796 -4.5049 3.7648

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