GENERAL INFO

Title: thiobencarb_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369251
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H16ClNOS
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: -1455.55253896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5201 -0.4535 -1.4024 3.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4751 -105.6159 -113.4243 8.2082 -5.6866 0.8503

JOB |

Energies

Energy Value Units
SCF Done: -1455.55253896 Eh
Zero-point correction 0.260157 Eh
Thermal correction to Energy 0.277253 Eh
Thermal correction to Enthalpy 0.278197 Eh
Thermal correction to Gibbs Free Energy 0.212405 Eh
Sum of electronic and zero-point Energies -1455.292382 Eh
Sum of electronic and thermal Energies -1455.275286 Eh
Sum of electronic and thermal Enthalpies -1455.274342 Eh
Sum of electronic and thermal Free Energies -1455.340134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5201 -0.4535 -1.4024 3.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4751 -105.6159 -113.4243 8.2082 -5.6866 0.8503

JOB |

Energies

Energy Value Units
SCF Done: -1455.55253896 Eh

Energy Value Units
HF -1455.552539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5201 -0.4535 -1.4024 3.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4752 -105.6159 -113.4243 8.2082 -5.6866 0.8503

JOB |

Energies

Energy Value Units
SCF Done: -1455.55253896 Eh

Energy Value Units
HF -1455.552539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5201 -0.4535 -1.4024 3.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4752 -105.6159 -113.4243 8.2082 -5.6866 0.8503

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.60411640 Eh

Energy Value Units
HF -1455.6041164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4931 -0.4708 -1.3775 3.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3844 -105.4721 -113.0594 7.9971 -5.6847 0.7869

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