GENERAL INFO

Title: 000039493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -580.375565629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6134 -3.0127 -0.0001 3.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0294 -57.4880 -53.4954 2.4716 -0.0009 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -580.375565882 Eh
Zero-point correction 0.075258 Eh
Thermal correction to Energy 0.084453 Eh
Thermal correction to Enthalpy 0.085397 Eh
Thermal correction to Gibbs Free Energy 0.039271 Eh
Sum of electronic and zero-point Energies -580.300308 Eh
Sum of electronic and thermal Energies -580.291113 Eh
Sum of electronic and thermal Enthalpies -580.290169 Eh
Sum of electronic and thermal Free Energies -580.336295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6055 3.0169 -0.0001 3.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1328 -57.7932 -53.4954 2.2638 0.0008 -0.0010

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