GENERAL INFO

Title: 000151087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 4 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: -1121.95469365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9107 1.5968 5.7884 6.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3531 -92.5748 -98.2461 2.2938 -0.0284 2.6363

JOB |

Energies

Energy Value Units
SCF Done: -1121.95471093 Eh
Zero-point correction 0.247578 Eh
Thermal correction to Energy 0.266068 Eh
Thermal correction to Enthalpy 0.267012 Eh
Thermal correction to Gibbs Free Energy 0.197759 Eh
Sum of electronic and zero-point Energies -1121.707133 Eh
Sum of electronic and thermal Energies -1121.688643 Eh
Sum of electronic and thermal Enthalpies -1121.687699 Eh
Sum of electronic and thermal Free Energies -1121.756952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9230 0.6955 5.9602 6.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3899 -93.0924 -96.7352 2.8752 1.9850 4.9777

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