GENERAL INFO

Title: 000022128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 3 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: -582.880774994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6447 1.4316 1.7801 3.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9884 -55.2991 -60.1343 -2.1249 2.6300 -2.2023

JOB |

Energies

Energy Value Units
SCF Done: -582.880747819 Eh
Zero-point correction 0.120416 Eh
Thermal correction to Energy 0.131420 Eh
Thermal correction to Enthalpy 0.132364 Eh
Thermal correction to Gibbs Free Energy 0.082640 Eh
Sum of electronic and zero-point Energies -582.760331 Eh
Sum of electronic and thermal Energies -582.749328 Eh
Sum of electronic and thermal Enthalpies -582.748384 Eh
Sum of electronic and thermal Free Energies -582.798108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7876 -1.3013 1.6577 3.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1500 -56.8210 -58.0907 0.7707 -1.1474 3.8540

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