GENERAL INFO

Title: cycloate_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369613
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: -960.239360013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5830 1.2899 1.1148 2.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5270 -97.4457 -97.5881 -1.1606 -0.3366 -0.5958

JOB |

Energies

Energy Value Units
SCF Done: -960.239360013 Eh
Zero-point correction 0.311375 Eh
Thermal correction to Energy 0.327078 Eh
Thermal correction to Enthalpy 0.328023 Eh
Thermal correction to Gibbs Free Energy 0.267894 Eh
Sum of electronic and zero-point Energies -959.927985 Eh
Sum of electronic and thermal Energies -959.912282 Eh
Sum of electronic and thermal Enthalpies -959.911338 Eh
Sum of electronic and thermal Free Energies -959.971466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5830 1.2899 1.1148 2.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5270 -97.4457 -97.5881 -1.1606 -0.3366 -0.5958

JOB |

Energies

Energy Value Units
SCF Done: -960.239360013 Eh

Energy Value Units
HF -960.23936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5830 1.2899 1.1148 2.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5270 -97.4457 -97.5881 -1.1606 -0.3366 -0.5958

JOB |

Energies

Energy Value Units
SCF Done: -960.239360013 Eh

Energy Value Units
HF -960.23936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5830 1.2899 1.1148 2.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5270 -97.4457 -97.5881 -1.1606 -0.3366 -0.5958

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -960.280680284 Eh

Energy Value Units
HF -960.2806803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5398 1.2716 1.0936 2.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4113 -97.2041 -97.3209 -1.0894 -0.3295 -0.5724

Report data Creative Commons License
This HTML file Creative Commons License