GENERAL INFO

Title: 000135373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 O 3 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: -1515.25734765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2788 1.9198 -0.0816 7.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8467 -169.8607 -169.7485 18.1860 1.1231 -4.1484

JOB |

Energies

Energy Value Units
SCF Done: -1515.25728794 Eh
Zero-point correction 0.449246 Eh
Thermal correction to Energy 0.477321 Eh
Thermal correction to Enthalpy 0.478265 Eh
Thermal correction to Gibbs Free Energy 0.390016 Eh
Sum of electronic and zero-point Energies -1514.808042 Eh
Sum of electronic and thermal Energies -1514.779967 Eh
Sum of electronic and thermal Enthalpies -1514.779023 Eh
Sum of electronic and thermal Free Energies -1514.867272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3185 -1.6619 -0.5833 7.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9272 -166.3389 -172.4001 -15.2961 -7.0561 -3.0777

Report data Creative Commons License
This HTML file Creative Commons License