GENERAL INFO

Title: 000171112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 8 S 1
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: -1814.82285651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3480 -2.2841 1.6695 3.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.2412 -191.8737 -187.1078 -4.8426 -22.4081 -19.2799

JOB |

Energies

Energy Value Units
SCF Done: -1814.82282751 Eh
Zero-point correction 0.462215 Eh
Thermal correction to Energy 0.491377 Eh
Thermal correction to Enthalpy 0.492321 Eh
Thermal correction to Gibbs Free Energy 0.401428 Eh
Sum of electronic and zero-point Energies -1814.360612 Eh
Sum of electronic and thermal Energies -1814.331451 Eh
Sum of electronic and thermal Enthalpies -1814.330507 Eh
Sum of electronic and thermal Free Energies -1814.421400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3298 2.2712 -1.7121 3.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.9182 -191.1461 -188.9247 6.2944 24.2570 -20.0106

Report data Creative Commons License
This HTML file Creative Commons License