GENERAL INFO

Title: bensulide_CONF67_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379893
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H24NO4PS3
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: -2439.95793824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2562 -1.7235 -2.5608 6.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0265 -159.6533 -165.7252 -6.2366 -10.5859 -7.8671

JOB |

Energies

Energy Value Units
SCF Done: -2439.95793824 Eh
Zero-point correction 0.378131 Eh
Thermal correction to Energy 0.404674 Eh
Thermal correction to Enthalpy 0.405618 Eh
Thermal correction to Gibbs Free Energy 0.320066 Eh
Sum of electronic and zero-point Energies -2439.579807 Eh
Sum of electronic and thermal Energies -2439.553264 Eh
Sum of electronic and thermal Enthalpies -2439.552320 Eh
Sum of electronic and thermal Free Energies -2439.637873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2562 -1.7235 -2.5608 6.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0265 -159.6533 -165.7252 -6.2366 -10.5859 -7.8671

JOB |

Energies

Energy Value Units
SCF Done: -2439.95793824 Eh

Energy Value Units
HF -2439.9579382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2562 -1.7235 -2.5608 6.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0265 -159.6533 -165.7252 -6.2366 -10.5859 -7.8671

JOB |

Energies

Energy Value Units
SCF Done: -2439.95793824 Eh

Energy Value Units
HF -2439.9579382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2562 -1.7235 -2.5608 6.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0265 -159.6533 -165.7252 -6.2366 -10.5859 -7.8671

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2440.11134207 Eh

Energy Value Units
HF -2440.1113421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1472 -1.5105 -2.2966 5.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1628 -158.9232 -164.7083 -5.9896 -10.3614 -7.5488

Report data Creative Commons License
This HTML file Creative Commons License