GENERAL INFO

Title: Bensultap_CONF127_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343353
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: -2609.17216335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5144 -0.9583 2.5236 2.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2242 -193.9407 -180.3198 -27.7440 -18.9382 -4.9332

JOB |

Energies

Energy Value Units
SCF Done: -2609.17216335 Eh
Zero-point correction 0.362467 Eh
Thermal correction to Energy 0.389158 Eh
Thermal correction to Enthalpy 0.390102 Eh
Thermal correction to Gibbs Free Energy 0.303523 Eh
Sum of electronic and zero-point Energies -2608.809697 Eh
Sum of electronic and thermal Energies -2608.783005 Eh
Sum of electronic and thermal Enthalpies -2608.782061 Eh
Sum of electronic and thermal Free Energies -2608.868640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5144 -0.9583 2.5236 2.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2242 -193.9407 -180.3198 -27.7440 -18.9382 -4.9332

JOB |

Energies

Energy Value Units
SCF Done: -2609.17216336 Eh

Energy Value Units
HF -2609.1721634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5144 -0.9583 2.5236 2.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2242 -193.9407 -180.3198 -27.7440 -18.9382 -4.9332

JOB |

Energies

Energy Value Units
SCF Done: -2609.17216335 Eh

Energy Value Units
HF -2609.1721634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5144 -0.9583 2.5236 2.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2242 -193.9407 -180.3198 -27.7440 -18.9382 -4.9332

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2609.34956726 Eh

Energy Value Units
HF -2609.3495673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4807 -0.9576 2.4710 2.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3248 -192.1952 -179.1826 -26.4783 -18.0152 -4.6955

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