GENERAL INFO

Title: 000153088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 O 5 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: -1426.50028127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4152 5.3703 1.3808 10.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1168 -128.2782 -145.1804 -7.3512 11.9691 -1.4871

JOB |

Energies

Energy Value Units
SCF Done: -1426.50028335 Eh
Zero-point correction 0.226882 Eh
Thermal correction to Energy 0.245932 Eh
Thermal correction to Enthalpy 0.246876 Eh
Thermal correction to Gibbs Free Energy 0.179303 Eh
Sum of electronic and zero-point Energies -1426.273401 Eh
Sum of electronic and thermal Energies -1426.254352 Eh
Sum of electronic and thermal Enthalpies -1426.253407 Eh
Sum of electronic and thermal Free Energies -1426.320980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4908 -5.2327 1.4444 10.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7140 -128.5331 -145.4258 -9.3127 -11.5549 1.3352

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