GENERAL INFO

Title: 000154020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -621.019580897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5292 -0.5258 1.8160 2.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8470 -75.9971 -66.7931 -1.5027 -1.6780 -1.7380

JOB |

Energies

Energy Value Units
SCF Done: -621.019580636 Eh
Zero-point correction 0.128087 Eh
Thermal correction to Energy 0.139588 Eh
Thermal correction to Enthalpy 0.140532 Eh
Thermal correction to Gibbs Free Energy 0.088343 Eh
Sum of electronic and zero-point Energies -620.891493 Eh
Sum of electronic and thermal Energies -620.879993 Eh
Sum of electronic and thermal Enthalpies -620.879048 Eh
Sum of electronic and thermal Free Energies -620.931238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5283 -0.5405 -1.8125 2.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8059 -75.9847 -66.8917 1.5479 -1.6982 1.7528

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