GENERAL INFO

Title: cycloate_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369611
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: -960.240079112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5752 -0.4075 0.4972 2.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5745 -95.9153 -97.3688 -5.8716 1.9598 0.3640

JOB |

Energies

Energy Value Units
SCF Done: -960.240079112 Eh
Zero-point correction 0.311392 Eh
Thermal correction to Energy 0.327113 Eh
Thermal correction to Enthalpy 0.328057 Eh
Thermal correction to Gibbs Free Energy 0.267824 Eh
Sum of electronic and zero-point Energies -959.928687 Eh
Sum of electronic and thermal Energies -959.912966 Eh
Sum of electronic and thermal Enthalpies -959.912022 Eh
Sum of electronic and thermal Free Energies -959.972255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5752 -0.4075 0.4972 2.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5745 -95.9153 -97.3688 -5.8716 1.9597 0.3640

JOB |

Energies

Energy Value Units
SCF Done: -960.240079112 Eh

Energy Value Units
HF -960.2400791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5752 -0.4075 0.4972 2.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5745 -95.9153 -97.3688 -5.8716 1.9598 0.3640

JOB |

Energies

Energy Value Units
SCF Done: -960.240079112 Eh

Energy Value Units
HF -960.2400791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5752 -0.4075 0.4972 2.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5745 -95.9153 -97.3688 -5.8716 1.9598 0.3640

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -960.281498438 Eh

Energy Value Units
HF -960.2814984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5385 -0.4276 0.4881 2.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4283 -95.7239 -97.1265 -5.7466 1.9138 0.3508

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