GENERAL INFO

Title: vernolate_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369215
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H21NOS
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: -922.120899850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0353 -0.3657 -0.9134 2.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2129 -91.1023 -93.8768 3.3605 1.6654 -1.2636

JOB |

Energies

Energy Value Units
SCF Done: -922.120899850 Eh
Zero-point correction 0.302302 Eh
Thermal correction to Energy 0.319098 Eh
Thermal correction to Enthalpy 0.320042 Eh
Thermal correction to Gibbs Free Energy 0.256479 Eh
Sum of electronic and zero-point Energies -921.818598 Eh
Sum of electronic and thermal Energies -921.801802 Eh
Sum of electronic and thermal Enthalpies -921.800858 Eh
Sum of electronic and thermal Free Energies -921.864421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0353 -0.3657 -0.9134 2.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2129 -91.1023 -93.8768 3.3605 1.6654 -1.2636

JOB |

Energies

Energy Value Units
SCF Done: -922.120899850 Eh

Energy Value Units
HF -922.1208998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0353 -0.3657 -0.9134 2.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2129 -91.1023 -93.8768 3.3605 1.6654 -1.2636

JOB |

Energies

Energy Value Units
SCF Done: -922.120899850 Eh

Energy Value Units
HF -922.1208998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0353 -0.3657 -0.9134 2.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2129 -91.1023 -93.8768 3.3605 1.6654 -1.2636

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -922.160497149 Eh

Energy Value Units
HF -922.1604971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9818 -0.3827 -0.9027 2.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2109 -90.8682 -93.5905 3.2806 1.6447 -1.2439

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