GENERAL INFO

Title: benfuresate_CONF58_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369658
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: -1166.20796252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3074 2.4192 2.4084 4.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1116 -111.4166 -110.7332 18.7036 8.1007 0.9168

JOB |

Energies

Energy Value Units
SCF Done: -1166.20796252 Eh
Zero-point correction 0.265730 Eh
Thermal correction to Energy 0.282469 Eh
Thermal correction to Enthalpy 0.283413 Eh
Thermal correction to Gibbs Free Energy 0.220908 Eh
Sum of electronic and zero-point Energies -1165.942232 Eh
Sum of electronic and thermal Energies -1165.925493 Eh
Sum of electronic and thermal Enthalpies -1165.924549 Eh
Sum of electronic and thermal Free Energies -1165.987054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3074 2.4192 2.4084 4.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1116 -111.4166 -110.7332 18.7036 8.1007 0.9168

JOB |

Energies

Energy Value Units
SCF Done: -1166.20796252 Eh

Energy Value Units
HF -1166.2079625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3074 2.4192 2.4084 4.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1116 -111.4166 -110.7332 18.7036 8.1007 0.9168

JOB |

Energies

Energy Value Units
SCF Done: -1166.20796252 Eh

Energy Value Units
HF -1166.2079625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3074 2.4192 2.4084 4.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1116 -111.4166 -110.7332 18.7036 8.1007 0.9168

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1166.31626634 Eh

Energy Value Units
HF -1166.3162663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2905 2.3416 2.1949 3.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6307 -110.8021 -109.8378 17.8832 7.3596 0.8686

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