GENERAL INFO

Title: 000125429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -832.627175497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9098 -0.1219 -1.1402 2.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0604 -96.4719 -89.6184 4.2407 7.3961 2.4333

JOB |

Energies

Energy Value Units
SCF Done: -832.627127596 Eh
Zero-point correction 0.184553 Eh
Thermal correction to Energy 0.198457 Eh
Thermal correction to Enthalpy 0.199401 Eh
Thermal correction to Gibbs Free Energy 0.143329 Eh
Sum of electronic and zero-point Energies -832.442575 Eh
Sum of electronic and thermal Energies -832.428671 Eh
Sum of electronic and thermal Enthalpies -832.427726 Eh
Sum of electronic and thermal Free Energies -832.483799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9419 -0.2216 -1.0692 2.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7916 -96.4914 -88.6518 2.6174 -7.3117 -2.2054

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