GENERAL INFO

Title: 000070619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 4 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: -1052.81895503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6312 -1.2818 0.6716 5.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8205 -94.8108 -98.2095 -6.8016 4.2196 -3.0009

JOB |

Energies

Energy Value Units
SCF Done: -1052.81894826 Eh
Zero-point correction 0.283454 Eh
Thermal correction to Energy 0.302790 Eh
Thermal correction to Enthalpy 0.303735 Eh
Thermal correction to Gibbs Free Energy 0.232554 Eh
Sum of electronic and zero-point Energies -1052.535494 Eh
Sum of electronic and thermal Energies -1052.516158 Eh
Sum of electronic and thermal Enthalpies -1052.515214 Eh
Sum of electronic and thermal Free Energies -1052.586394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6364 1.2788 -0.6323 5.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7768 -94.6892 -98.2572 6.2600 -3.7521 -2.9927

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