GENERAL INFO

Title: 000151147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 O 6 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: -1218.12796981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9938 0.6171 -0.5508 1.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0661 -111.3507 -111.2575 19.4085 8.8269 4.3647

JOB |

Energies

Energy Value Units
SCF Done: -1218.12802569 Eh
Zero-point correction 0.260369 Eh
Thermal correction to Energy 0.279523 Eh
Thermal correction to Enthalpy 0.280467 Eh
Thermal correction to Gibbs Free Energy 0.211058 Eh
Sum of electronic and zero-point Energies -1217.867657 Eh
Sum of electronic and thermal Energies -1217.848502 Eh
Sum of electronic and thermal Enthalpies -1217.847558 Eh
Sum of electronic and thermal Free Energies -1217.916968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0847 -0.6659 0.2250 1.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0264 -117.8411 -107.3623 -9.6626 -16.6379 0.9665

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