GENERAL INFO

Title: 000233765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O5S
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: -1313.46471695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8653 -1.8623 2.2882 3.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0260 -124.2299 -134.6735 6.3726 8.4609 -6.2121

JOB |

Energies

Energy Value Units
SCF Done: -1313.46478248 Eh
Zero-point correction 0.227335 Eh
Thermal correction to Energy 0.246970 Eh
Thermal correction to Enthalpy 0.247914 Eh
Thermal correction to Gibbs Free Energy 0.176455 Eh
Sum of electronic and zero-point Energies -1313.237447 Eh
Sum of electronic and thermal Energies -1313.217812 Eh
Sum of electronic and thermal Enthalpies -1313.216868 Eh
Sum of electronic and thermal Free Energies -1313.288327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6086 -1.4045 -2.7615 3.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8867 -130.2902 -130.9691 -3.1262 6.5169 8.0182

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