GENERAL INFO

Title: Bensultap_CONF34_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343352
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H21NO4S4
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: -2609.17108848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4308 -1.6762 -2.8571 4.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8082 -162.9739 -183.2291 15.3875 15.0890 -5.0840

JOB |

Energies

Energy Value Units
SCF Done: -2609.17108848 Eh
Zero-point correction 0.362430 Eh
Thermal correction to Energy 0.389119 Eh
Thermal correction to Enthalpy 0.390063 Eh
Thermal correction to Gibbs Free Energy 0.303446 Eh
Sum of electronic and zero-point Energies -2608.808658 Eh
Sum of electronic and thermal Energies -2608.781969 Eh
Sum of electronic and thermal Enthalpies -2608.781025 Eh
Sum of electronic and thermal Free Energies -2608.867642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4308 -1.6762 -2.8571 4.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8082 -162.9739 -183.2291 15.3875 15.0890 -5.0840

JOB |

Energies

Energy Value Units
SCF Done: -2609.17108848 Eh

Energy Value Units
HF -2609.1710885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4308 -1.6762 -2.8571 4.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8082 -162.9739 -183.2291 15.3875 15.0890 -5.0840

JOB |

Energies

Energy Value Units
SCF Done: -2609.17108848 Eh

Energy Value Units
HF -2609.1710885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4308 -1.6762 -2.8571 4.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8082 -162.9739 -183.2291 15.3875 15.0890 -5.0840

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2609.34912495 Eh

Energy Value Units
HF -2609.3491249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3214 -1.4996 -2.7600 3.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4599 -162.3880 -181.8928 14.6591 14.3753 -4.7745

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