GENERAL INFO

Title: 000131149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 8 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: -1289.70266014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6216 2.6275 2.0248 3.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0854 -129.6608 -101.7974 -3.5575 1.0384 7.5791

JOB |

Energies

Energy Value Units
SCF Done: -1289.70270171 Eh
Zero-point correction 0.208324 Eh
Thermal correction to Energy 0.228391 Eh
Thermal correction to Enthalpy 0.229335 Eh
Thermal correction to Gibbs Free Energy 0.159579 Eh
Sum of electronic and zero-point Energies -1289.494377 Eh
Sum of electronic and thermal Energies -1289.474311 Eh
Sum of electronic and thermal Enthalpies -1289.473367 Eh
Sum of electronic and thermal Free Energies -1289.543123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8387 2.6379 1.8140 3.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6909 -88.2985 -102.0899 18.7440 -9.0611 3.1443

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