GENERAL INFO

Title: 000129589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 16 O 6 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: -1885.77858071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -0.7476 -6.9716 7.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3814 -208.3227 -213.8296 0.0792 0.0408 -28.9760

JOB |

Energies

Energy Value Units
SCF Done: -1885.77859932 Eh
Zero-point correction 0.355952 Eh
Thermal correction to Energy 0.383110 Eh
Thermal correction to Enthalpy 0.384054 Eh
Thermal correction to Gibbs Free Energy 0.296581 Eh
Sum of electronic and zero-point Energies -1885.422647 Eh
Sum of electronic and thermal Energies -1885.395490 Eh
Sum of electronic and thermal Enthalpies -1885.394545 Eh
Sum of electronic and thermal Free Energies -1885.482018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0751 0.2090 6.9257 7.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.8856 -158.3993 -209.6683 -10.3020 -27.4654 -5.3868

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