GENERAL INFO

Title: prothiocarb_CONF42_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398445
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: -898.825709059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4350 1.3783 0.3119 2.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9677 -85.9009 -86.2152 -4.9284 -2.0347 1.0828

JOB |

Energies

Energy Value Units
SCF Done: -898.825709059 Eh
Zero-point correction 0.263038 Eh
Thermal correction to Energy 0.278011 Eh
Thermal correction to Enthalpy 0.278955 Eh
Thermal correction to Gibbs Free Energy 0.219143 Eh
Sum of electronic and zero-point Energies -898.562671 Eh
Sum of electronic and thermal Energies -898.547698 Eh
Sum of electronic and thermal Enthalpies -898.546754 Eh
Sum of electronic and thermal Free Energies -898.606566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4350 1.3783 0.3119 2.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9677 -85.9009 -86.2152 -4.9284 -2.0347 1.0828

JOB |

Energies

Energy Value Units
SCF Done: -898.825709059 Eh

Energy Value Units
HF -898.8257091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4350 1.3783 0.3119 2.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9677 -85.9009 -86.2152 -4.9284 -2.0347 1.0828

JOB |

Energies

Energy Value Units
SCF Done: -898.825709059 Eh

Energy Value Units
HF -898.8257091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4350 1.3783 0.3119 2.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9677 -85.9009 -86.2152 -4.9284 -2.0347 1.0828

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -898.864300905 Eh

Energy Value Units
HF -898.8643009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3403 1.3530 0.2580 2.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0135 -85.7018 -85.8623 -4.8399 -1.9750 1.0492

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