GENERAL INFO

Title: 000110023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 6 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1792.40752704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8474 0.9594 -4.4009 5.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2629 -153.5962 -153.4393 -5.6678 -19.6875 6.3332

JOB |

Energies

Energy Value Units
SCF Done: -1792.40751211 Eh
Zero-point correction 0.341050 Eh
Thermal correction to Energy 0.367031 Eh
Thermal correction to Enthalpy 0.367975 Eh
Thermal correction to Gibbs Free Energy 0.280429 Eh
Sum of electronic and zero-point Energies -1792.066462 Eh
Sum of electronic and thermal Energies -1792.040481 Eh
Sum of electronic and thermal Enthalpies -1792.039537 Eh
Sum of electronic and thermal Free Energies -1792.127083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8856 1.2107 4.3132 5.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6807 -154.1075 -151.6676 4.7133 -19.5009 -6.6344

Report data Creative Commons License
This HTML file Creative Commons License