GENERAL INFO

Title: 000096257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 2 O 6
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: -677.753179701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -1.4129 -0.0018 1.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8500 -68.9945 -58.5473 0.0033 0.0000 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -677.753179700 Eh
Zero-point correction 0.112677 Eh
Thermal correction to Energy 0.124297 Eh
Thermal correction to Enthalpy 0.125241 Eh
Thermal correction to Gibbs Free Energy 0.072444 Eh
Sum of electronic and zero-point Energies -677.640502 Eh
Sum of electronic and thermal Energies -677.628883 Eh
Sum of electronic and thermal Enthalpies -677.627939 Eh
Sum of electronic and thermal Free Energies -677.680736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 1.4129 0.0018 1.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8499 -68.9189 -58.5473 0.0000 0.0000 -0.0013

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