GENERAL INFO

Title: cycloate_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369612
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H21NOS
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: -960.238913846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9558 1.8218 0.2269 2.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0110 -94.5769 -97.4129 2.9762 -0.4573 -0.5620

JOB |

Energies

Energy Value Units
SCF Done: -960.238913846 Eh
Zero-point correction 0.311309 Eh
Thermal correction to Energy 0.327026 Eh
Thermal correction to Enthalpy 0.327971 Eh
Thermal correction to Gibbs Free Energy 0.267823 Eh
Sum of electronic and zero-point Energies -959.927605 Eh
Sum of electronic and thermal Energies -959.911887 Eh
Sum of electronic and thermal Enthalpies -959.910943 Eh
Sum of electronic and thermal Free Energies -959.971091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9558 1.8218 0.2269 2.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0110 -94.5769 -97.4129 2.9762 -0.4573 -0.5620

JOB |

Energies

Energy Value Units
SCF Done: -960.238913846 Eh

Energy Value Units
HF -960.2389138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9558 1.8218 0.2269 2.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0110 -94.5769 -97.4129 2.9762 -0.4573 -0.5621

JOB |

Energies

Energy Value Units
SCF Done: -960.238913846 Eh

Energy Value Units
HF -960.2389138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9558 1.8218 0.2269 2.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0110 -94.5769 -97.4129 2.9762 -0.4573 -0.5621

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -960.280144961 Eh

Energy Value Units
HF -960.280145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9153 1.7932 0.2178 2.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8742 -94.3832 -97.1808 2.8856 -0.4341 -0.5436

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