GENERAL INFO

Title: 000117543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1616.23288939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8989 -0.2305 1.8467 2.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9086 -135.1514 -153.8829 -36.1316 4.9509 1.1792

JOB |

Energies

Energy Value Units
SCF Done: -1616.23289520 Eh
Zero-point correction 0.272772 Eh
Thermal correction to Energy 0.298304 Eh
Thermal correction to Enthalpy 0.299248 Eh
Thermal correction to Gibbs Free Energy 0.213054 Eh
Sum of electronic and zero-point Energies -1615.960123 Eh
Sum of electronic and thermal Energies -1615.934591 Eh
Sum of electronic and thermal Enthalpies -1615.933647 Eh
Sum of electronic and thermal Free Energies -1616.019841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9046 0.0414 -1.8549 2.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9249 -131.9029 -153.4102 33.3202 -6.0544 -0.2058

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