GENERAL INFO

Title: 000018124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 5 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: -1391.99358936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1819 3.5093 -0.8497 5.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1097 -146.3259 -134.3315 -7.4868 -4.1224 0.6867

JOB |

Energies

Energy Value Units
SCF Done: -1391.99359853 Eh
Zero-point correction 0.283899 Eh
Thermal correction to Energy 0.306254 Eh
Thermal correction to Enthalpy 0.307199 Eh
Thermal correction to Gibbs Free Energy 0.227316 Eh
Sum of electronic and zero-point Energies -1391.709699 Eh
Sum of electronic and thermal Energies -1391.687344 Eh
Sum of electronic and thermal Enthalpies -1391.686400 Eh
Sum of electronic and thermal Free Energies -1391.766283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2891 -2.8690 -1.9763 5.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3556 -142.6312 -135.7044 -6.6203 1.9830 -4.0975

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