GENERAL INFO

Title: benfuresate_CONF64_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369656
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H16O4S
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: -1166.20689167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4137 -1.4617 2.5077 2.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0912 -109.3050 -113.3790 4.7302 10.0189 -0.0543

JOB |

Energies

Energy Value Units
SCF Done: -1166.20689168 Eh
Zero-point correction 0.265376 Eh
Thermal correction to Energy 0.282384 Eh
Thermal correction to Enthalpy 0.283328 Eh
Thermal correction to Gibbs Free Energy 0.219019 Eh
Sum of electronic and zero-point Energies -1165.941516 Eh
Sum of electronic and thermal Energies -1165.924507 Eh
Sum of electronic and thermal Enthalpies -1165.923563 Eh
Sum of electronic and thermal Free Energies -1165.987873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4137 -1.4617 2.5077 2.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0912 -109.3050 -113.3790 4.7301 10.0189 -0.0543

JOB |

Energies

Energy Value Units
SCF Done: -1166.20689167 Eh

Energy Value Units
HF -1166.2068917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4137 -1.4617 2.5077 2.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0912 -109.3050 -113.3790 4.7302 10.0189 -0.0543

JOB |

Energies

Energy Value Units
SCF Done: -1166.20689167 Eh

Energy Value Units
HF -1166.2068917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4137 -1.4617 2.5077 2.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0912 -109.3050 -113.3790 4.7302 10.0189 -0.0543

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1166.31437057 Eh

Energy Value Units
HF -1166.3143706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3211 -1.3811 2.4434 2.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5060 -108.6612 -112.3998 4.5275 9.7288 -0.0428

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