GENERAL INFO

Title: molinate_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369394
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H17NOS
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: -881.579121711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8768 1.3514 0.5059 2.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9708 -86.2601 -83.3312 0.5836 3.1851 -1.1774

JOB |

Energies

Energy Value Units
SCF Done: -881.579121711 Eh
Zero-point correction 0.255063 Eh
Thermal correction to Energy 0.267995 Eh
Thermal correction to Enthalpy 0.268939 Eh
Thermal correction to Gibbs Free Energy 0.215121 Eh
Sum of electronic and zero-point Energies -881.324058 Eh
Sum of electronic and thermal Energies -881.311127 Eh
Sum of electronic and thermal Enthalpies -881.310183 Eh
Sum of electronic and thermal Free Energies -881.364001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8768 1.3514 0.5059 2.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9708 -86.2601 -83.3312 0.5836 3.1851 -1.1774

JOB |

Energies

Energy Value Units
SCF Done: -881.579121711 Eh

Energy Value Units
HF -881.5791217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8768 1.3514 0.5059 2.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9708 -86.2601 -83.3312 0.5836 3.1851 -1.1774

JOB |

Energies

Energy Value Units
SCF Done: -881.579121711 Eh

Energy Value Units
HF -881.5791217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8768 1.3514 0.5059 2.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9708 -86.2601 -83.3312 0.5836 3.1851 -1.1774

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -881.615854529 Eh

Energy Value Units
HF -881.6158545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8169 1.3439 0.4862 2.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9426 -85.9798 -83.0848 0.5809 3.0999 -1.1637

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