GENERAL INFO

Title: 000119558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 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: -1193.59546237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8840 -4.2709 1.5043 6.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4306 -99.3640 -97.2935 7.0057 -10.8700 7.0393

JOB |

Energies

Energy Value Units
SCF Done: -1193.59546352 Eh
Zero-point correction 0.196598 Eh
Thermal correction to Energy 0.215167 Eh
Thermal correction to Enthalpy 0.216111 Eh
Thermal correction to Gibbs Free Energy 0.145514 Eh
Sum of electronic and zero-point Energies -1193.398866 Eh
Sum of electronic and thermal Energies -1193.380297 Eh
Sum of electronic and thermal Enthalpies -1193.379352 Eh
Sum of electronic and thermal Free Energies -1193.449949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1397 3.2439 2.7242 6.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0120 -95.0774 -101.6566 2.2454 11.9019 -5.4867

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