GENERAL INFO

Title: prothiocarb_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398444
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H18N2OS
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: -898.827853939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0164 -1.4117 0.6427 3.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5247 -85.2138 -86.0177 5.8922 -1.5444 -0.8353

JOB |

Energies

Energy Value Units
SCF Done: -898.827853939 Eh
Zero-point correction 0.263061 Eh
Thermal correction to Energy 0.277955 Eh
Thermal correction to Enthalpy 0.278899 Eh
Thermal correction to Gibbs Free Energy 0.219212 Eh
Sum of electronic and zero-point Energies -898.564793 Eh
Sum of electronic and thermal Energies -898.549899 Eh
Sum of electronic and thermal Enthalpies -898.548955 Eh
Sum of electronic and thermal Free Energies -898.608642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0164 -1.4117 0.6427 3.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5248 -85.2138 -86.0177 5.8922 -1.5444 -0.8353

JOB |

Energies

Energy Value Units
SCF Done: -898.827853939 Eh

Energy Value Units
HF -898.8278539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0164 -1.4117 0.6427 3.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5247 -85.2138 -86.0177 5.8922 -1.5444 -0.8353

JOB |

Energies

Energy Value Units
SCF Done: -898.827853939 Eh

Energy Value Units
HF -898.8278539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0164 -1.4117 0.6427 3.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5247 -85.2138 -86.0177 5.8922 -1.5444 -0.8353

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -898.866124391 Eh

Energy Value Units
HF -898.8661244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9218 -1.3967 0.5875 3.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5602 -85.0285 -85.6891 5.7862 -1.5074 -0.8005

Report data Creative Commons License
This HTML file Creative Commons License