GENERAL INFO

Title: 000154343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 4 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: -1315.64295123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1342 0.8049 -0.2030 8.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3050 -115.3109 -132.6473 3.6824 5.8571 3.4883

JOB |

Energies

Energy Value Units
SCF Done: -1315.64291372 Eh
Zero-point correction 0.260024 Eh
Thermal correction to Energy 0.279629 Eh
Thermal correction to Enthalpy 0.280573 Eh
Thermal correction to Gibbs Free Energy 0.210659 Eh
Sum of electronic and zero-point Energies -1315.382889 Eh
Sum of electronic and thermal Energies -1315.363285 Eh
Sum of electronic and thermal Enthalpies -1315.362341 Eh
Sum of electronic and thermal Free Energies -1315.432255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1155 0.9965 0.0506 8.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5856 -115.0466 -133.1895 3.6192 -5.1845 3.8744

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