GENERAL INFO

Title: 000125041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -1048.30802632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9064 0.1400 -2.8250 4.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7909 -83.0909 -88.7598 2.3790 12.0323 4.9278

JOB |

Energies

Energy Value Units
SCF Done: -1048.30806879 Eh
Zero-point correction 0.208778 Eh
Thermal correction to Energy 0.225550 Eh
Thermal correction to Enthalpy 0.226494 Eh
Thermal correction to Gibbs Free Energy 0.163857 Eh
Sum of electronic and zero-point Energies -1048.099291 Eh
Sum of electronic and thermal Energies -1048.082519 Eh
Sum of electronic and thermal Enthalpies -1048.081575 Eh
Sum of electronic and thermal Free Energies -1048.144211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1347 -0.2949 2.4642 4.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1778 -81.0860 -88.0411 -3.8564 9.7639 -4.3206

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