GENERAL INFO

Title: 000191532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 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: -1197.03458310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2426 3.8821 0.4176 3.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7054 -104.1617 -100.7354 -5.0787 9.2670 -3.9760

JOB |

Energies

Energy Value Units
SCF Done: -1197.03462982 Eh
Zero-point correction 0.251344 Eh
Thermal correction to Energy 0.270345 Eh
Thermal correction to Enthalpy 0.271289 Eh
Thermal correction to Gibbs Free Energy 0.201442 Eh
Sum of electronic and zero-point Energies -1196.783286 Eh
Sum of electronic and thermal Energies -1196.764285 Eh
Sum of electronic and thermal Enthalpies -1196.763341 Eh
Sum of electronic and thermal Free Energies -1196.833188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0950 -1.4569 -3.6293 3.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6459 -99.2070 -106.3010 10.3181 0.8948 1.5925

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