GENERAL INFO

Title: orbencarb_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369379
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: -1455.55237703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1631 0.5814 1.6996 2.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7014 -109.5671 -111.9690 5.8665 -1.9944 2.3372

JOB |

Energies

Energy Value Units
SCF Done: -1455.55237703 Eh
Zero-point correction 0.260345 Eh
Thermal correction to Energy 0.277325 Eh
Thermal correction to Enthalpy 0.278269 Eh
Thermal correction to Gibbs Free Energy 0.213271 Eh
Sum of electronic and zero-point Energies -1455.292032 Eh
Sum of electronic and thermal Energies -1455.275052 Eh
Sum of electronic and thermal Enthalpies -1455.274108 Eh
Sum of electronic and thermal Free Energies -1455.339106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1631 0.5814 1.6996 2.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7014 -109.5671 -111.9690 5.8665 -1.9944 2.3372

JOB |

Energies

Energy Value Units
SCF Done: -1455.55237703 Eh

Energy Value Units
HF -1455.552377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1631 0.5814 1.6996 2.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7014 -109.5671 -111.9690 5.8665 -1.9944 2.3372

JOB |

Energies

Energy Value Units
SCF Done: -1455.55237703 Eh

Energy Value Units
HF -1455.552377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1631 0.5814 1.6996 2.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7014 -109.5671 -111.9690 5.8665 -1.9944 2.3372

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.60384550 Eh

Energy Value Units
HF -1455.6038455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1399 0.5244 1.6619 2.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7447 -109.3994 -111.6406 5.7799 -2.0477 2.2517

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