GENERAL INFO

Title: molinate_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369393
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: -881.578702154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0305 1.2928 0.5359 2.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2746 -85.9227 -83.3766 0.4138 2.8770 -1.0189

JOB |

Energies

Energy Value Units
SCF Done: -881.578702154 Eh
Zero-point correction 0.255045 Eh
Thermal correction to Energy 0.267990 Eh
Thermal correction to Enthalpy 0.268934 Eh
Thermal correction to Gibbs Free Energy 0.214849 Eh
Sum of electronic and zero-point Energies -881.323657 Eh
Sum of electronic and thermal Energies -881.310712 Eh
Sum of electronic and thermal Enthalpies -881.309768 Eh
Sum of electronic and thermal Free Energies -881.363853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0305 1.2928 0.5359 2.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2746 -85.9226 -83.3766 0.4138 2.8770 -1.0189

JOB |

Energies

Energy Value Units
SCF Done: -881.578702154 Eh

Energy Value Units
HF -881.5787022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0305 1.2928 0.5359 2.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2746 -85.9227 -83.3766 0.4138 2.8770 -1.0189

JOB |

Energies

Energy Value Units
SCF Done: -881.578702154 Eh

Energy Value Units
HF -881.5787022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0305 1.2928 0.5359 2.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2746 -85.9227 -83.3766 0.4138 2.8770 -1.0189

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -881.615563302 Eh

Energy Value Units
HF -881.6155633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9765 1.2773 0.5266 2.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1923 -85.6476 -83.1429 0.4469 2.7945 -1.0208

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