GENERAL INFO

Title: 000029483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 N 4 O 4
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: -634.483810010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9317 -6.1789 -0.0006 6.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1086 -57.4768 -59.0228 6.4557 -0.0151 0.0110

JOB |

Energies

Energy Value Units
SCF Done: -634.483807604 Eh
Zero-point correction 0.071670 Eh
Thermal correction to Energy 0.079705 Eh
Thermal correction to Enthalpy 0.080650 Eh
Thermal correction to Gibbs Free Energy 0.037616 Eh
Sum of electronic and zero-point Energies -634.412137 Eh
Sum of electronic and thermal Energies -634.404102 Eh
Sum of electronic and thermal Enthalpies -634.403158 Eh
Sum of electronic and thermal Free Energies -634.446192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5238 5.8611 0.0006 6.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7896 -58.7222 -59.0224 -8.2944 0.0135 0.0131

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