GENERAL INFO

Title: 000057234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1388.62835993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4560 -2.2145 0.6666 7.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6145 -129.8539 -125.5545 13.6029 2.8634 4.4997

JOB |

Energies

Energy Value Units
SCF Done: -1388.62830863 Eh
Zero-point correction 0.231534 Eh
Thermal correction to Energy 0.252042 Eh
Thermal correction to Enthalpy 0.252986 Eh
Thermal correction to Gibbs Free Energy 0.179524 Eh
Sum of electronic and zero-point Energies -1388.396774 Eh
Sum of electronic and thermal Energies -1388.376267 Eh
Sum of electronic and thermal Enthalpies -1388.375323 Eh
Sum of electronic and thermal Free Energies -1388.448784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3175 1.2193 -2.4296 7.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5492 -127.5368 -128.9821 -1.4954 -13.1100 4.5946

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