GENERAL INFO

Title: 000012200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 2 O 7
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: -752.881541163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 2.8820 1.5122 3.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6775 -77.8277 -61.2742 -0.0238 0.0414 -2.4659

JOB |

Energies

Energy Value Units
SCF Done: -752.881552150 Eh
Zero-point correction 0.115536 Eh
Thermal correction to Energy 0.128460 Eh
Thermal correction to Enthalpy 0.129404 Eh
Thermal correction to Gibbs Free Energy 0.073039 Eh
Sum of electronic and zero-point Energies -752.766016 Eh
Sum of electronic and thermal Energies -752.753093 Eh
Sum of electronic and thermal Enthalpies -752.752148 Eh
Sum of electronic and thermal Free Energies -752.808513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 2.8101 1.6421 3.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6772 -77.6110 -61.3301 -0.0010 0.0013 -3.0488

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