GENERAL INFO

Title: 000100904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -1127.96945513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1675 5.3725 1.1152 6.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9548 -102.1729 -105.3847 10.0743 -1.1865 3.1265

JOB |

Energies

Energy Value Units
SCF Done: -1127.96942457 Eh
Zero-point correction 0.287462 Eh
Thermal correction to Energy 0.307594 Eh
Thermal correction to Enthalpy 0.308538 Eh
Thermal correction to Gibbs Free Energy 0.234999 Eh
Sum of electronic and zero-point Energies -1127.681962 Eh
Sum of electronic and thermal Energies -1127.661830 Eh
Sum of electronic and thermal Enthalpies -1127.660886 Eh
Sum of electronic and thermal Free Energies -1127.734426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1786 5.4315 -0.7316 6.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4615 -101.4690 -105.7751 -8.5983 -2.0746 -3.1010

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