GENERAL INFO

Title: prothiocarb_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398447
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: -898.827739867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1203 -1.0392 0.0263 3.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4897 -84.8689 -84.6310 -5.3271 1.8041 -1.9497

JOB |

Energies

Energy Value Units
SCF Done: -898.827739867 Eh
Zero-point correction 0.263018 Eh
Thermal correction to Energy 0.277937 Eh
Thermal correction to Enthalpy 0.278881 Eh
Thermal correction to Gibbs Free Energy 0.219111 Eh
Sum of electronic and zero-point Energies -898.564722 Eh
Sum of electronic and thermal Energies -898.549803 Eh
Sum of electronic and thermal Enthalpies -898.548859 Eh
Sum of electronic and thermal Free Energies -898.608628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1203 -1.0392 0.0263 3.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4897 -84.8689 -84.6310 -5.3271 1.8041 -1.9497

JOB |

Energies

Energy Value Units
SCF Done: -898.827739867 Eh

Energy Value Units
HF -898.8277399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1203 -1.0392 0.0263 3.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4897 -84.8689 -84.6310 -5.3271 1.8041 -1.9497

JOB |

Energies

Energy Value Units
SCF Done: -898.827739867 Eh

Energy Value Units
HF -898.8277399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1203 -1.0392 0.0263 3.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4897 -84.8689 -84.6310 -5.3271 1.8041 -1.9497

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -898.866009039 Eh

Energy Value Units
HF -898.866009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0223 -1.0431 -0.0027 3.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5375 -84.6810 -84.3536 -5.2327 1.7607 -1.8933

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