GENERAL INFO

Title: 000235097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O5S
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: -1279.00160958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4392 -2.0690 -3.7569 5.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5199 -122.1753 -134.5744 -9.9120 -12.3874 -6.5770

JOB |

Energies

Energy Value Units
SCF Done: -1279.00158541 Eh
Zero-point correction 0.289019 Eh
Thermal correction to Energy 0.309978 Eh
Thermal correction to Enthalpy 0.310922 Eh
Thermal correction to Gibbs Free Energy 0.235209 Eh
Sum of electronic and zero-point Energies -1278.712567 Eh
Sum of electronic and thermal Energies -1278.691608 Eh
Sum of electronic and thermal Enthalpies -1278.690663 Eh
Sum of electronic and thermal Free Energies -1278.766376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3019 -4.3379 -0.7097 5.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7353 -132.9369 -120.6567 -18.1397 0.0570 -5.1307

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