GENERAL INFO

Title: prosulfocarb_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369296
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H21NOS
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: -1074.58299971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0428 -0.0543 -1.7146 2.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1911 -107.5392 -116.1260 -2.6487 -0.9042 -1.5463

JOB |

Energies

Energy Value Units
SCF Done: -1074.58299971 Eh
Zero-point correction 0.326772 Eh
Thermal correction to Energy 0.345219 Eh
Thermal correction to Enthalpy 0.346163 Eh
Thermal correction to Gibbs Free Energy 0.277300 Eh
Sum of electronic and zero-point Energies -1074.256228 Eh
Sum of electronic and thermal Energies -1074.237781 Eh
Sum of electronic and thermal Enthalpies -1074.236837 Eh
Sum of electronic and thermal Free Energies -1074.305700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0428 -0.0543 -1.7146 2.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1911 -107.5392 -116.1260 -2.6487 -0.9042 -1.5463

JOB |

Energies

Energy Value Units
SCF Done: -1074.58299971 Eh

Energy Value Units
HF -1074.5829997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0428 -0.0543 -1.7146 2.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1911 -107.5392 -116.1260 -2.6487 -0.9042 -1.5463

JOB |

Energies

Energy Value Units
SCF Done: -1074.58299971 Eh

Energy Value Units
HF -1074.5829997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0428 -0.0543 -1.7146 2.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1911 -107.5392 -116.1260 -2.6487 -0.9042 -1.5463

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1074.63386864 Eh

Energy Value Units
HF -1074.6338686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0353 -0.0839 -1.6718 2.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2831 -107.4744 -115.8167 -2.5772 -0.7517 -1.5355

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