GENERAL INFO

Title: benfuresate_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369660
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: -1166.20723966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3738 1.7972 2.7637 4.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6961 -108.8207 -112.0947 -16.6314 -12.3453 0.2826

JOB |

Energies

Energy Value Units
SCF Done: -1166.20723966 Eh
Zero-point correction 0.265698 Eh
Thermal correction to Energy 0.282512 Eh
Thermal correction to Enthalpy 0.283456 Eh
Thermal correction to Gibbs Free Energy 0.220524 Eh
Sum of electronic and zero-point Energies -1165.941541 Eh
Sum of electronic and thermal Energies -1165.924728 Eh
Sum of electronic and thermal Enthalpies -1165.923783 Eh
Sum of electronic and thermal Free Energies -1165.986716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3738 1.7972 2.7637 4.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6961 -108.8207 -112.0947 -16.6314 -12.3453 0.2826

JOB |

Energies

Energy Value Units
SCF Done: -1166.20723966 Eh

Energy Value Units
HF -1166.2072397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3738 1.7972 2.7637 4.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6961 -108.8207 -112.0947 -16.6314 -12.3453 0.2826

JOB |

Energies

Energy Value Units
SCF Done: -1166.20723966 Eh

Energy Value Units
HF -1166.2072397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3738 1.7972 2.7637 4.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6961 -108.8207 -112.0947 -16.6314 -12.3453 0.2826

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1166.31557268 Eh

Energy Value Units
HF -1166.3155727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3563 1.7427 2.5593 3.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2601 -108.2646 -111.1153 -15.9083 -11.4421 0.1780

Report data Creative Commons License
This HTML file Creative Commons License