GENERAL INFO

Title: eptc_CONF27_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369554
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H19NOS
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: -882.792228192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5208 1.6435 0.3531 2.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7983 -87.8669 -85.2878 0.7619 -1.7896 -1.0092

JOB |

Energies

Energy Value Units
SCF Done: -882.792228192 Eh
Zero-point correction 0.273707 Eh
Thermal correction to Energy 0.289277 Eh
Thermal correction to Enthalpy 0.290221 Eh
Thermal correction to Gibbs Free Energy 0.229675 Eh
Sum of electronic and zero-point Energies -882.518521 Eh
Sum of electronic and thermal Energies -882.502951 Eh
Sum of electronic and thermal Enthalpies -882.502007 Eh
Sum of electronic and thermal Free Energies -882.562553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5208 1.6435 0.3531 2.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7983 -87.8669 -85.2878 0.7619 -1.7896 -1.0092

JOB |

Energies

Energy Value Units
SCF Done: -882.792228192 Eh

Energy Value Units
HF -882.7922282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5208 1.6435 0.3531 2.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7983 -87.8669 -85.2878 0.7619 -1.7896 -1.0092

JOB |

Energies

Energy Value Units
SCF Done: -882.792228192 Eh

Energy Value Units
HF -882.7922282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5208 1.6435 0.3531 2.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7983 -87.8669 -85.2878 0.7619 -1.7896 -1.0092

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -882.829660297 Eh

Energy Value Units
HF -882.8296603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4730 1.6283 0.3466 2.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7977 -87.5763 -85.0247 0.7414 -1.7254 -0.9825

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