GENERAL INFO

Title: esprocarb_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369538
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H23NOS
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: -1113.91089428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7796 0.1118 -1.9591 2.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7799 -115.6899 -121.9764 -1.1430 -0.2251 0.5297

JOB |

Energies

Energy Value Units
SCF Done: -1113.91089428 Eh
Zero-point correction 0.354452 Eh
Thermal correction to Energy 0.374175 Eh
Thermal correction to Enthalpy 0.375119 Eh
Thermal correction to Gibbs Free Energy 0.304277 Eh
Sum of electronic and zero-point Energies -1113.556442 Eh
Sum of electronic and thermal Energies -1113.536720 Eh
Sum of electronic and thermal Enthalpies -1113.535776 Eh
Sum of electronic and thermal Free Energies -1113.606617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7796 0.1118 -1.9591 2.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7799 -115.6899 -121.9764 -1.1430 -0.2251 0.5297

JOB |

Energies

Energy Value Units
SCF Done: -1113.91089428 Eh

Energy Value Units
HF -1113.9108943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7796 0.1118 -1.9591 2.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7799 -115.6899 -121.9764 -1.1430 -0.2251 0.5297

JOB |

Energies

Energy Value Units
SCF Done: -1113.91089428 Eh

Energy Value Units
HF -1113.9108943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7796 0.1118 -1.9591 2.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7799 -115.6899 -121.9764 -1.1430 -0.2251 0.5297

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1113.96386080 Eh

Energy Value Units
HF -1113.9638608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7642 0.0693 -1.9177 2.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8606 -115.6262 -121.6702 -1.1509 -0.0767 0.5240

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