GENERAL INFO

Title: 000078140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 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: -1578.91019066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0129 3.9113 7.6330 8.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9176 -124.4154 -167.7333 -0.1387 0.0661 -17.7867

JOB |

Energies

Energy Value Units
SCF Done: -1578.91016378 Eh
Zero-point correction 0.263468 Eh
Thermal correction to Energy 0.285185 Eh
Thermal correction to Enthalpy 0.286129 Eh
Thermal correction to Gibbs Free Energy 0.211062 Eh
Sum of electronic and zero-point Energies -1578.646696 Eh
Sum of electronic and thermal Energies -1578.624979 Eh
Sum of electronic and thermal Enthalpies -1578.624035 Eh
Sum of electronic and thermal Free Energies -1578.699101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6264 0.0027 7.2213 8.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1349 -161.9178 -162.2146 0.0025 20.2067 0.0009

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