GENERAL INFO

Title: 000067428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41298
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: -433.662782032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5286 2.0325 -0.0006 2.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0284 -42.2661 -55.0392 -1.3449 0.0016 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -433.662777736 Eh
Zero-point correction 0.123501 Eh
Thermal correction to Energy 0.131731 Eh
Thermal correction to Enthalpy 0.132675 Eh
Thermal correction to Gibbs Free Energy 0.090717 Eh
Sum of electronic and zero-point Energies -433.539277 Eh
Sum of electronic and thermal Energies -433.531047 Eh
Sum of electronic and thermal Enthalpies -433.530103 Eh
Sum of electronic and thermal Free Energies -433.572060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5570 -2.0250 0.0006 2.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1261 -42.5597 -55.0393 1.4065 -0.0016 -0.0018

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