GENERAL INFO

Title: 000070229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1010.18816580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0703 3.0555 0.6985 5.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6777 -79.9452 -83.8649 -4.3013 -4.0228 2.9778

JOB |

Energies

Energy Value Units
SCF Done: -1010.18816595 Eh
Zero-point correction 0.203286 Eh
Thermal correction to Energy 0.219798 Eh
Thermal correction to Enthalpy 0.220742 Eh
Thermal correction to Gibbs Free Energy 0.155836 Eh
Sum of electronic and zero-point Energies -1009.984880 Eh
Sum of electronic and thermal Energies -1009.968368 Eh
Sum of electronic and thermal Enthalpies -1009.967424 Eh
Sum of electronic and thermal Free Energies -1010.032330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1126 2.9769 -0.7290 5.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6135 -79.8276 -83.6974 2.9170 -3.7442 -3.1478

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