GENERAL INFO

Title: cycloate_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369615
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: -960.238918153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9825 1.6364 0.7346 2.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9860 -95.1329 -96.7072 2.5968 1.4073 1.0629

JOB |

Energies

Energy Value Units
SCF Done: -960.238918153 Eh
Zero-point correction 0.311320 Eh
Thermal correction to Energy 0.327036 Eh
Thermal correction to Enthalpy 0.327980 Eh
Thermal correction to Gibbs Free Energy 0.267812 Eh
Sum of electronic and zero-point Energies -959.927599 Eh
Sum of electronic and thermal Energies -959.911882 Eh
Sum of electronic and thermal Enthalpies -959.910938 Eh
Sum of electronic and thermal Free Energies -959.971106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9825 1.6364 0.7346 2.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9860 -95.1329 -96.7072 2.5968 1.4073 1.0629

JOB |

Energies

Energy Value Units
SCF Done: -960.238918153 Eh

Energy Value Units
HF -960.2389182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9825 1.6364 0.7346 2.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9860 -95.1329 -96.7072 2.5968 1.4073 1.0629

JOB |

Energies

Energy Value Units
SCF Done: -960.238918153 Eh

Energy Value Units
HF -960.2389182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9825 1.6364 0.7346 2.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9860 -95.1329 -96.7072 2.5968 1.4073 1.0629

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -960.280152920 Eh

Energy Value Units
HF -960.2801529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9408 1.6132 0.7201 2.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8458 -94.9281 -96.4899 2.5112 1.3776 1.0438

Report data Creative Commons License
This HTML file Creative Commons License