GENERAL INFO

Title: 000149855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1429.84555790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8685 6.4385 0.4841 8.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6490 -142.7404 -148.4900 -14.0168 -6.6764 -1.0405

JOB |

Energies

Energy Value Units
SCF Done: -1429.84561370 Eh
Zero-point correction 0.277398 Eh
Thermal correction to Energy 0.297318 Eh
Thermal correction to Enthalpy 0.298262 Eh
Thermal correction to Gibbs Free Energy 0.229692 Eh
Sum of electronic and zero-point Energies -1429.568216 Eh
Sum of electronic and thermal Energies -1429.548296 Eh
Sum of electronic and thermal Enthalpies -1429.547352 Eh
Sum of electronic and thermal Free Energies -1429.615922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0746 7.4536 -0.6177 8.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7326 -142.3114 -149.3967 -10.1951 1.0275 4.1042

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