GENERAL INFO

Title: 000107508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -1087.66174485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4001 -1.0976 2.2564 2.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7437 -95.5454 -89.8173 -8.9028 -5.1431 5.0413

JOB |

Energies

Energy Value Units
SCF Done: -1087.66174932 Eh
Zero-point correction 0.241565 Eh
Thermal correction to Energy 0.258292 Eh
Thermal correction to Enthalpy 0.259236 Eh
Thermal correction to Gibbs Free Energy 0.196282 Eh
Sum of electronic and zero-point Energies -1087.420184 Eh
Sum of electronic and thermal Energies -1087.403457 Eh
Sum of electronic and thermal Enthalpies -1087.402513 Eh
Sum of electronic and thermal Free Energies -1087.465467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3773 1.4617 -2.0533 2.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3283 -96.7793 -88.6973 7.9293 6.8598 4.0236

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