GENERAL INFO

Title: 000158417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 7 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: -1463.79281459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2935 -0.5794 3.0995 6.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9713 -138.1846 -127.6650 17.8750 -2.8741 6.2848

JOB |

Energies

Energy Value Units
SCF Done: -1463.79275226 Eh
Zero-point correction 0.233333 Eh
Thermal correction to Energy 0.255563 Eh
Thermal correction to Enthalpy 0.256507 Eh
Thermal correction to Gibbs Free Energy 0.180222 Eh
Sum of electronic and zero-point Energies -1463.559419 Eh
Sum of electronic and thermal Energies -1463.537189 Eh
Sum of electronic and thermal Enthalpies -1463.536245 Eh
Sum of electronic and thermal Free Energies -1463.612530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0224 1.8802 3.0340 6.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2561 -139.3120 -125.3880 18.7675 -3.3378 -0.0834

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