GENERAL INFO

Title: 000014099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -583.950357423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0575 3.2378 0.3524 4.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9299 -74.3294 -62.3681 -6.6130 0.3148 -0.8443

JOB |

Energies

Energy Value Units
SCF Done: -583.950357919 Eh
Zero-point correction 0.130732 Eh
Thermal correction to Energy 0.141383 Eh
Thermal correction to Enthalpy 0.142328 Eh
Thermal correction to Gibbs Free Energy 0.094122 Eh
Sum of electronic and zero-point Energies -583.819626 Eh
Sum of electronic and thermal Energies -583.808974 Eh
Sum of electronic and thermal Enthalpies -583.808030 Eh
Sum of electronic and thermal Free Energies -583.856236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0725 -3.2428 -0.0038 4.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0065 -74.4805 -62.3502 -6.7698 -0.0409 -0.0699

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