GENERAL INFO

Title: 000069239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 3 O 3
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: -506.709571262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3280 2.5836 2.4936 3.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1455 -54.9534 -54.1515 -9.8098 -15.7676 -2.4010

JOB |

Energies

Energy Value Units
SCF Done: -506.709556433 Eh
Zero-point correction 0.098563 Eh
Thermal correction to Energy 0.107619 Eh
Thermal correction to Enthalpy 0.108563 Eh
Thermal correction to Gibbs Free Energy 0.063230 Eh
Sum of electronic and zero-point Energies -506.610994 Eh
Sum of electronic and thermal Energies -506.601938 Eh
Sum of electronic and thermal Enthalpies -506.600994 Eh
Sum of electronic and thermal Free Energies -506.646327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2317 3.6236 0.1009 3.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1571 -58.8760 -52.8350 17.1924 0.1697 0.1333

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