GENERAL INFO

Title: bensulide_CONF391_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379896
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: -2439.95616278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3816 -5.2607 0.1075 5.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8943 -166.0600 -171.3391 -10.1414 5.2111 5.3521

JOB |

Energies

Energy Value Units
SCF Done: -2439.95616278 Eh
Zero-point correction 0.378211 Eh
Thermal correction to Energy 0.404873 Eh
Thermal correction to Enthalpy 0.405818 Eh
Thermal correction to Gibbs Free Energy 0.319101 Eh
Sum of electronic and zero-point Energies -2439.577951 Eh
Sum of electronic and thermal Energies -2439.551289 Eh
Sum of electronic and thermal Enthalpies -2439.550345 Eh
Sum of electronic and thermal Free Energies -2439.637062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3816 -5.2607 0.1075 5.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8943 -166.0600 -171.3391 -10.1414 5.2111 5.3521

JOB |

Energies

Energy Value Units
SCF Done: -2439.95616278 Eh

Energy Value Units
HF -2439.9561628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3816 -5.2607 0.1075 5.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8943 -166.0600 -171.3391 -10.1414 5.2111 5.3521

JOB |

Energies

Energy Value Units
SCF Done: -2439.95616278 Eh

Energy Value Units
HF -2439.9561628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3816 -5.2607 0.1075 5.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8943 -166.0600 -171.3391 -10.1414 5.2111 5.3521

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2440.11056095 Eh

Energy Value Units
HF -2440.1105609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0674 -4.9284 0.0545 5.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1432 -165.0619 -170.1522 -9.9442 5.0886 5.1349

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