GENERAL INFO

Title: 000153524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 7 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: -1617.30829343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2878 0.0393 -5.4320 5.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6805 -148.6642 -161.0120 0.0455 6.4750 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1617.30829370 Eh
Zero-point correction 0.286159 Eh
Thermal correction to Energy 0.307999 Eh
Thermal correction to Enthalpy 0.308943 Eh
Thermal correction to Gibbs Free Energy 0.233450 Eh
Sum of electronic and zero-point Energies -1617.022134 Eh
Sum of electronic and thermal Energies -1617.000295 Eh
Sum of electronic and thermal Enthalpies -1616.999351 Eh
Sum of electronic and thermal Free Energies -1617.074844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2910 0.0468 -5.4318 5.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5408 -148.6642 -160.7586 0.0109 7.6916 0.0037

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