GENERAL INFO

Title: silthiofam_CONF24_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237137
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: -1325.99765276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0603 0.8936 -2.6082 2.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8956 -113.8929 -126.9925 6.6529 -4.1301 5.2796

JOB |

Energies

Energy Value Units
SCF Done: -1325.99765276 Eh
Zero-point correction 0.311017 Eh
Thermal correction to Energy 0.333565 Eh
Thermal correction to Enthalpy 0.334509 Eh
Thermal correction to Gibbs Free Energy 0.257177 Eh
Sum of electronic and zero-point Energies -1325.686636 Eh
Sum of electronic and thermal Energies -1325.664088 Eh
Sum of electronic and thermal Enthalpies -1325.663144 Eh
Sum of electronic and thermal Free Energies -1325.740475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0603 0.8936 -2.6082 2.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8956 -113.8929 -126.9925 6.6529 -4.1301 5.2796

JOB |

Energies

Energy Value Units
SCF Done: -1325.99765276 Eh

Energy Value Units
HF -1325.9976528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0603 0.8936 -2.6082 2.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8956 -113.8929 -126.9925 6.6529 -4.1301 5.2796

JOB |

Energies

Energy Value Units
SCF Done: -1325.99765276 Eh

Energy Value Units
HF -1325.9976528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0603 0.8936 -2.6082 2.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8956 -113.8929 -126.9925 6.6529 -4.1301 5.2796

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1326.05614691 Eh

Energy Value Units
HF -1326.0561469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0700 0.8883 -2.5486 2.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8225 -113.9015 -126.4069 6.4946 -4.1134 5.1909

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