GENERAL INFO

Title: 000005514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -1522.83327671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3498 -0.9919 -3.5277 3.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7771 -137.5531 -138.5112 1.3569 -7.5416 -5.5316

JOB |

Energies

Energy Value Units
SCF Done: -1522.83326303 Eh
Zero-point correction 0.334033 Eh
Thermal correction to Energy 0.358261 Eh
Thermal correction to Enthalpy 0.359206 Eh
Thermal correction to Gibbs Free Energy 0.280389 Eh
Sum of electronic and zero-point Energies -1522.499230 Eh
Sum of electronic and thermal Energies -1522.475002 Eh
Sum of electronic and thermal Enthalpies -1522.474058 Eh
Sum of electronic and thermal Free Energies -1522.552874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1392 1.1661 -3.4881 3.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3139 -136.9969 -137.9059 -3.7716 9.1467 2.7956

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