GENERAL INFO

Title: 000148812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79952
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: -508.716596055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0574 3.5253 0.0016 4.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5270 -47.6188 -57.3650 -0.6852 -0.0040 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -508.716595453 Eh
Zero-point correction 0.125717 Eh
Thermal correction to Energy 0.135263 Eh
Thermal correction to Enthalpy 0.136208 Eh
Thermal correction to Gibbs Free Energy 0.090694 Eh
Sum of electronic and zero-point Energies -508.590878 Eh
Sum of electronic and thermal Energies -508.581332 Eh
Sum of electronic and thermal Enthalpies -508.580388 Eh
Sum of electronic and thermal Free Energies -508.625901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5844 -3.1594 0.0016 4.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4045 -70.5404 -57.3653 -8.0302 -0.0011 0.0044

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