GENERAL INFO

Title: prothiocarb_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398446
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: -898.827853921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0157 -1.4115 0.6423 3.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5252 -85.2138 -86.0188 5.8917 -1.5440 -0.8347

JOB |

Energies

Energy Value Units
SCF Done: -898.827853921 Eh
Zero-point correction 0.263062 Eh
Thermal correction to Energy 0.277955 Eh
Thermal correction to Enthalpy 0.278899 Eh
Thermal correction to Gibbs Free Energy 0.219213 Eh
Sum of electronic and zero-point Energies -898.564792 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 -898.608641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0157 -1.4114 0.6423 3.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5251 -85.2138 -86.0188 5.8917 -1.5439 -0.8347

JOB |

Energies

Energy Value Units
SCF Done: -898.827853921 Eh

Energy Value Units
HF -898.8278539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0157 -1.4115 0.6423 3.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5251 -85.2138 -86.0188 5.8917 -1.5440 -0.8347

JOB |

Energies

Energy Value Units
SCF Done: -898.827853921 Eh

Energy Value Units
HF -898.8278539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0157 -1.4115 0.6423 3.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5251 -85.2138 -86.0188 5.8917 -1.5440 -0.8347

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -898.866124502 Eh

Energy Value Units
HF -898.8661245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9211 -1.3964 0.5871 3.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5606 -85.0285 -85.6901 5.7858 -1.5070 -0.8000

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