GENERAL INFO

Title: 000042858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1277.61159999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9108 2.8792 -5.3793 6.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8806 -117.3488 -139.7013 15.6751 1.6476 -3.2996

JOB |

Energies

Energy Value Units
SCF Done: -1277.61159250 Eh
Zero-point correction 0.252879 Eh
Thermal correction to Energy 0.272309 Eh
Thermal correction to Enthalpy 0.273253 Eh
Thermal correction to Gibbs Free Energy 0.204682 Eh
Sum of electronic and zero-point Energies -1277.358713 Eh
Sum of electronic and thermal Energies -1277.339283 Eh
Sum of electronic and thermal Enthalpies -1277.338339 Eh
Sum of electronic and thermal Free Energies -1277.406911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7374 -2.1857 -5.7516 6.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9205 -118.5823 -138.2792 15.9776 -0.7383 5.4289

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