GENERAL INFO

Title: 000142323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76479
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: -634.479726593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0195 1.2976 -0.0024 2.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4281 -62.1112 -59.0876 -4.3479 -0.0105 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -634.479731436 Eh
Zero-point correction 0.072041 Eh
Thermal correction to Energy 0.080936 Eh
Thermal correction to Enthalpy 0.081880 Eh
Thermal correction to Gibbs Free Energy 0.036611 Eh
Sum of electronic and zero-point Energies -634.407690 Eh
Sum of electronic and thermal Energies -634.398796 Eh
Sum of electronic and thermal Enthalpies -634.397852 Eh
Sum of electronic and thermal Free Energies -634.443121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0400 -1.2653 0.0020 2.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3311 -62.2329 -59.0876 4.7535 0.0106 0.0020

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