GENERAL INFO

Title: vernolate_CONF27_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369212
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: -922.120362669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6362 1.1144 1.1167 2.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4898 -93.0553 -93.5590 -0.2712 -1.2135 -2.4046

JOB |

Energies

Energy Value Units
SCF Done: -922.120362669 Eh
Zero-point correction 0.302076 Eh
Thermal correction to Energy 0.318978 Eh
Thermal correction to Enthalpy 0.319922 Eh
Thermal correction to Gibbs Free Energy 0.255739 Eh
Sum of electronic and zero-point Energies -921.818287 Eh
Sum of electronic and thermal Energies -921.801385 Eh
Sum of electronic and thermal Enthalpies -921.800440 Eh
Sum of electronic and thermal Free Energies -921.864624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6362 1.1144 1.1167 2.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4898 -93.0553 -93.5590 -0.2712 -1.2135 -2.4046

JOB |

Energies

Energy Value Units
SCF Done: -922.120362669 Eh

Energy Value Units
HF -922.1203627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6362 1.1144 1.1167 2.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4898 -93.0553 -93.5590 -0.2712 -1.2135 -2.4046

JOB |

Energies

Energy Value Units
SCF Done: -922.120362669 Eh

Energy Value Units
HF -922.1203627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6362 1.1144 1.1167 2.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4898 -93.0553 -93.5590 -0.2712 -1.2135 -2.4046

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -922.160010481 Eh

Energy Value Units
HF -922.1600105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5833 1.1096 1.0953 2.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4815 -92.7523 -93.2912 -0.2741 -1.1825 -2.3690

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