GENERAL INFO

Title: vernolate_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369213
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H21NOS
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: -922.120767964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8822 1.2785 0.0488 2.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7976 -93.3671 -92.1050 -1.6534 2.4114 0.9416

JOB |

Energies

Energy Value Units
SCF Done: -922.120767964 Eh
Zero-point correction 0.302287 Eh
Thermal correction to Energy 0.319091 Eh
Thermal correction to Enthalpy 0.320035 Eh
Thermal correction to Gibbs Free Energy 0.256434 Eh
Sum of electronic and zero-point Energies -921.818481 Eh
Sum of electronic and thermal Energies -921.801677 Eh
Sum of electronic and thermal Enthalpies -921.800733 Eh
Sum of electronic and thermal Free Energies -921.864334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8822 1.2785 0.0488 2.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7976 -93.3671 -92.1050 -1.6534 2.4114 0.9416

JOB |

Energies

Energy Value Units
SCF Done: -922.120767964 Eh

Energy Value Units
HF -922.120768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8822 1.2785 0.0488 2.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7976 -93.3671 -92.1050 -1.6534 2.4114 0.9416

JOB |

Energies

Energy Value Units
SCF Done: -922.120767964 Eh

Energy Value Units
HF -922.120768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8822 1.2785 0.0488 2.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7976 -93.3671 -92.1050 -1.6534 2.4114 0.9416

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -922.160319894 Eh

Energy Value Units
HF -922.1603199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8261 1.2758 0.0399 2.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8016 -93.0835 -91.8566 -1.6299 2.3607 0.9219

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