GENERAL INFO

Title: 000169291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1503.26800337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6875 -1.7757 0.1516 2.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6473 -123.2682 -141.5188 13.1433 -1.5911 0.2603

JOB |

Energies

Energy Value Units
SCF Done: -1503.26801186 Eh
Zero-point correction 0.278261 Eh
Thermal correction to Energy 0.303190 Eh
Thermal correction to Enthalpy 0.304134 Eh
Thermal correction to Gibbs Free Energy 0.219029 Eh
Sum of electronic and zero-point Energies -1502.989750 Eh
Sum of electronic and thermal Energies -1502.964822 Eh
Sum of electronic and thermal Enthalpies -1502.963878 Eh
Sum of electronic and thermal Free Energies -1503.048983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6463 1.8146 -0.1443 2.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6741 -123.8874 -141.4616 -12.9148 1.4501 -0.1215

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