GENERAL INFO

Title: 000001532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3 O 1
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: -433.676677053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6633 7.0327 -0.0001 9.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2257 -44.4196 -55.0259 8.7453 0.0019 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -433.676682063 Eh
Zero-point correction 0.122893 Eh
Thermal correction to Energy 0.131645 Eh
Thermal correction to Enthalpy 0.132589 Eh
Thermal correction to Gibbs Free Energy 0.089537 Eh
Sum of electronic and zero-point Energies -433.553789 Eh
Sum of electronic and thermal Energies -433.545038 Eh
Sum of electronic and thermal Enthalpies -433.544093 Eh
Sum of electronic and thermal Free Energies -433.587145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0074 -8.2938 0.0001 9.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6966 -49.8624 -55.0254 -10.6386 -0.0005 -0.0005

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