GENERAL INFO

Title: 000270960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O4S
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: -1277.62005006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8913 5.8188 3.2262 6.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4792 -132.0712 -116.6890 16.7165 5.9268 -7.7166

JOB |

Energies

Energy Value Units
SCF Done: -1277.62007742 Eh
Zero-point correction 0.253234 Eh
Thermal correction to Energy 0.272697 Eh
Thermal correction to Enthalpy 0.273641 Eh
Thermal correction to Gibbs Free Energy 0.202783 Eh
Sum of electronic and zero-point Energies -1277.366844 Eh
Sum of electronic and thermal Energies -1277.347380 Eh
Sum of electronic and thermal Enthalpies -1277.346436 Eh
Sum of electronic and thermal Free Energies -1277.417294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7251 5.3938 -4.2691 6.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0639 -131.4040 -121.1419 -11.1997 5.6629 11.7261

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