GENERAL INFO

Title: 000152630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -1386.27202372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8941 -2.7291 0.8310 6.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5146 -117.6775 -134.1078 -30.3324 0.3607 2.2865

JOB |

Energies

Energy Value Units
SCF Done: -1386.27207609 Eh
Zero-point correction 0.190403 Eh
Thermal correction to Energy 0.207520 Eh
Thermal correction to Enthalpy 0.208464 Eh
Thermal correction to Gibbs Free Energy 0.145883 Eh
Sum of electronic and zero-point Energies -1386.081673 Eh
Sum of electronic and thermal Energies -1386.064556 Eh
Sum of electronic and thermal Enthalpies -1386.063612 Eh
Sum of electronic and thermal Free Energies -1386.126193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0637 2.2764 -0.9636 6.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6813 -113.3949 -134.3558 26.7907 -1.8404 1.3893

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