GENERAL INFO

Title: prothiocarb_CONF1264_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465002
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C8H19N2OS
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -899.220239070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8397 1.5788 1.4431 6.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1489 -59.5482 -77.2700 1.0657 0.9385 -1.6369

JOB |

Energies

Energy Value Units
SCF Done: -899.220239070 Eh
Zero-point correction 0.278362 Eh
Thermal correction to Energy 0.293291 Eh
Thermal correction to Enthalpy 0.294236 Eh
Thermal correction to Gibbs Free Energy 0.235629 Eh
Sum of electronic and zero-point Energies -898.941877 Eh
Sum of electronic and thermal Energies -898.926948 Eh
Sum of electronic and thermal Enthalpies -898.926003 Eh
Sum of electronic and thermal Free Energies -898.984610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8397 1.5788 1.4431 6.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1489 -59.5482 -77.2700 1.0657 0.9385 -1.6369

JOB |

Energies

Energy Value Units
SCF Done: -899.220239070 Eh

Energy Value Units
HF -899.2202391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8397 1.5788 1.4431 6.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1489 -59.5482 -77.2700 1.0657 0.9385 -1.6369

JOB |

Energies

Energy Value Units
SCF Done: -899.220239070 Eh

Energy Value Units
HF -899.2202391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8397 1.5788 1.4431 6.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1489 -59.5482 -77.2700 1.0657 0.9385 -1.6369

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -899.259584723 Eh

Energy Value Units
HF -899.2595847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7114 1.5966 1.3891 6.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8069 -59.4129 -76.8375 1.1760 0.9217 -1.6229

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