GENERAL INFO

Title: 000047554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3 O 2
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: -508.738931720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8655 -8.0863 -0.0044 8.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7141 -59.0779 -57.6000 2.5679 0.0340 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -508.738930477 Eh
Zero-point correction 0.123545 Eh
Thermal correction to Energy 0.132967 Eh
Thermal correction to Enthalpy 0.133911 Eh
Thermal correction to Gibbs Free Energy 0.088056 Eh
Sum of electronic and zero-point Energies -508.615386 Eh
Sum of electronic and thermal Energies -508.605964 Eh
Sum of electronic and thermal Enthalpies -508.605020 Eh
Sum of electronic and thermal Free Energies -508.650875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0801 8.0338 0.0087 8.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7726 -60.3090 -57.6000 -2.1127 -0.0364 -0.0020

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