GENERAL INFO

Title: 000102523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -510.004405806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9856 -3.3917 2.4130 5.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5780 -56.6781 -56.3504 7.9525 0.0915 2.4690

JOB |

Energies

Energy Value Units
SCF Done: -510.004394075 Eh
Zero-point correction 0.151194 Eh
Thermal correction to Energy 0.161407 Eh
Thermal correction to Enthalpy 0.162351 Eh
Thermal correction to Gibbs Free Energy 0.113628 Eh
Sum of electronic and zero-point Energies -509.853200 Eh
Sum of electronic and thermal Energies -509.842987 Eh
Sum of electronic and thermal Enthalpies -509.842043 Eh
Sum of electronic and thermal Free Energies -509.890766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1066 2.8986 -2.8189 5.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3008 -56.3759 -57.0497 -8.5737 1.3861 2.6831

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