GENERAL INFO

Title: 000029332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -755.124146146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9164 -0.4506 -1.7797 5.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4748 -88.6995 -74.3273 3.5150 -2.5898 -1.6532

JOB |

Energies

Energy Value Units
SCF Done: -755.124135281 Eh
Zero-point correction 0.145708 Eh
Thermal correction to Energy 0.159949 Eh
Thermal correction to Enthalpy 0.160893 Eh
Thermal correction to Gibbs Free Energy 0.100212 Eh
Sum of electronic and zero-point Energies -754.978427 Eh
Sum of electronic and thermal Energies -754.964186 Eh
Sum of electronic and thermal Enthalpies -754.963242 Eh
Sum of electronic and thermal Free Energies -755.023923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9415 0.4947 -1.6967 5.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0943 -88.7681 -74.3190 3.4111 2.9802 1.3788

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