GENERAL INFO

Title: 000170278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 9 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: -1654.52568989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1210 0.9115 5.4924 9.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0952 -151.8833 -166.6458 -6.0253 -25.9476 -4.9998

JOB |

Energies

Energy Value Units
SCF Done: -1654.52555069 Eh
Zero-point correction 0.292407 Eh
Thermal correction to Energy 0.318184 Eh
Thermal correction to Enthalpy 0.319129 Eh
Thermal correction to Gibbs Free Energy 0.235622 Eh
Sum of electronic and zero-point Energies -1654.233144 Eh
Sum of electronic and thermal Energies -1654.207366 Eh
Sum of electronic and thermal Enthalpies -1654.206422 Eh
Sum of electronic and thermal Free Energies -1654.289929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4988 3.3831 -3.6449 9.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7405 -154.7599 -155.4085 23.7140 -11.2871 5.9558

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