GENERAL INFO

Title: 000106724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86399
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: -1048.29495084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0606 2.1643 -2.3790 3.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7070 -85.1224 -88.9685 3.2221 1.1637 0.7555

JOB |

Energies

Energy Value Units
SCF Done: -1048.29491646 Eh
Zero-point correction 0.208424 Eh
Thermal correction to Energy 0.225752 Eh
Thermal correction to Enthalpy 0.226696 Eh
Thermal correction to Gibbs Free Energy 0.161386 Eh
Sum of electronic and zero-point Energies -1048.086492 Eh
Sum of electronic and thermal Energies -1048.069165 Eh
Sum of electronic and thermal Enthalpies -1048.068221 Eh
Sum of electronic and thermal Free Energies -1048.133530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5622 -1.6884 -2.4854 3.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1516 -86.3348 -89.3349 1.3023 -2.0464 -0.7505

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