GENERAL INFO

Title: 000152231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98896
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: -583.901489425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4044 2.3130 -1.8587 4.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5370 -65.0217 -65.1626 0.1975 -4.7720 6.2809

JOB |

Energies

Energy Value Units
SCF Done: -583.901509769 Eh
Zero-point correction 0.127938 Eh
Thermal correction to Energy 0.139723 Eh
Thermal correction to Enthalpy 0.140667 Eh
Thermal correction to Gibbs Free Energy 0.088550 Eh
Sum of electronic and zero-point Energies -583.773572 Eh
Sum of electronic and thermal Energies -583.761787 Eh
Sum of electronic and thermal Enthalpies -583.760843 Eh
Sum of electronic and thermal Free Energies -583.812960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4886 2.1173 -1.9343 4.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4657 -65.3325 -65.3211 0.4046 -5.3299 5.9314

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