GENERAL INFO

Title: 000108531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85922
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: -1127.97417354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5222 1.8055 -0.8906 3.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8591 -95.6933 -102.5592 4.7129 5.3386 7.5432

JOB |

Energies

Energy Value Units
SCF Done: -1127.97413816 Eh
Zero-point correction 0.286962 Eh
Thermal correction to Energy 0.305722 Eh
Thermal correction to Enthalpy 0.306666 Eh
Thermal correction to Gibbs Free Energy 0.239100 Eh
Sum of electronic and zero-point Energies -1127.687176 Eh
Sum of electronic and thermal Energies -1127.668417 Eh
Sum of electronic and thermal Enthalpies -1127.667472 Eh
Sum of electronic and thermal Free Energies -1127.735038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7380 -1.0837 -1.3198 3.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4062 -93.6530 -106.2015 8.0818 -3.6998 -3.7160

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