GENERAL INFO

Title: benfuresate_CONF48_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369659
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: -1166.20750934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2482 -2.3675 -2.5170 3.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4112 -108.9767 -114.7300 -1.4336 10.7133 -0.7427

JOB |

Energies

Energy Value Units
SCF Done: -1166.20750934 Eh
Zero-point correction 0.265409 Eh
Thermal correction to Energy 0.282342 Eh
Thermal correction to Enthalpy 0.283287 Eh
Thermal correction to Gibbs Free Energy 0.219291 Eh
Sum of electronic and zero-point Energies -1165.942100 Eh
Sum of electronic and thermal Energies -1165.925167 Eh
Sum of electronic and thermal Enthalpies -1165.924223 Eh
Sum of electronic and thermal Free Energies -1165.988218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2482 -2.3675 -2.5170 3.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4112 -108.9767 -114.7300 -1.4336 10.7133 -0.7427

JOB |

Energies

Energy Value Units
SCF Done: -1166.20750934 Eh

Energy Value Units
HF -1166.2075093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2482 -2.3675 -2.5170 3.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4112 -108.9767 -114.7300 -1.4336 10.7133 -0.7427

JOB |

Energies

Energy Value Units
SCF Done: -1166.20750934 Eh

Energy Value Units
HF -1166.2075093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2482 -2.3675 -2.5170 3.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4112 -108.9767 -114.7300 -1.4336 10.7133 -0.7427

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1166.31486097 Eh

Energy Value Units
HF -1166.314861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1680 -2.2656 -2.4715 3.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6740 -108.3331 -113.7749 -1.3157 10.4909 -0.7184

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