GENERAL INFO

Title: vernolate_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369214
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: -922.120564672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7929 1.4220 0.0844 2.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5720 -93.7447 -91.9604 0.6053 -0.9585 1.0877

JOB |

Energies

Energy Value Units
SCF Done: -922.120564672 Eh
Zero-point correction 0.302096 Eh
Thermal correction to Energy 0.319055 Eh
Thermal correction to Enthalpy 0.319999 Eh
Thermal correction to Gibbs Free Energy 0.255776 Eh
Sum of electronic and zero-point Energies -921.818468 Eh
Sum of electronic and thermal Energies -921.801509 Eh
Sum of electronic and thermal Enthalpies -921.800565 Eh
Sum of electronic and thermal Free Energies -921.864789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7929 1.4220 0.0844 2.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5720 -93.7447 -91.9604 0.6053 -0.9585 1.0877

JOB |

Energies

Energy Value Units
SCF Done: -922.120564672 Eh

Energy Value Units
HF -922.1205647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7928 1.4220 0.0844 2.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5720 -93.7447 -91.9603 0.6053 -0.9585 1.0877

JOB |

Energies

Energy Value Units
SCF Done: -922.120564672 Eh

Energy Value Units
HF -922.1205647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7928 1.4220 0.0844 2.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5720 -93.7447 -91.9603 0.6053 -0.9585 1.0877

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -922.160284961 Eh

Energy Value Units
HF -922.160285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7343 1.4134 0.0787 2.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5883 -93.4467 -91.6921 0.6106 -0.9364 1.0794

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