GENERAL INFO

Title: orbencarb_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369375
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: -1455.55311279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1989 0.8129 -1.6241 2.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5387 -109.8387 -111.8118 -5.0042 -2.7070 -2.5125

JOB |

Energies

Energy Value Units
SCF Done: -1455.55311279 Eh
Zero-point correction 0.260279 Eh
Thermal correction to Energy 0.277307 Eh
Thermal correction to Enthalpy 0.278251 Eh
Thermal correction to Gibbs Free Energy 0.213097 Eh
Sum of electronic and zero-point Energies -1455.292833 Eh
Sum of electronic and thermal Energies -1455.275806 Eh
Sum of electronic and thermal Enthalpies -1455.274861 Eh
Sum of electronic and thermal Free Energies -1455.340016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1989 0.8129 -1.6241 2.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5387 -109.8387 -111.8118 -5.0042 -2.7070 -2.5125

JOB |

Energies

Energy Value Units
SCF Done: -1455.55311279 Eh

Energy Value Units
HF -1455.5531128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1989 0.8129 -1.6241 2.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5387 -109.8387 -111.8118 -5.0042 -2.7070 -2.5125

JOB |

Energies

Energy Value Units
SCF Done: -1455.55311279 Eh

Energy Value Units
HF -1455.5531128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1989 0.8129 -1.6241 2.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5387 -109.8387 -111.8118 -5.0042 -2.7070 -2.5125

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.60462954 Eh

Energy Value Units
HF -1455.6046295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1743 0.7562 -1.5923 2.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6309 -109.6478 -111.4892 -4.9136 -2.7434 -2.4543

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