GENERAL INFO

Title: 000159199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -434.860445993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4417 -2.8280 0.2568 8.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2188 -47.5424 -54.1579 7.9746 -1.4466 0.7907

JOB |

Energies

Energy Value Units
SCF Done: -434.860447917 Eh
Zero-point correction 0.146038 Eh
Thermal correction to Energy 0.155049 Eh
Thermal correction to Enthalpy 0.155993 Eh
Thermal correction to Gibbs Free Energy 0.112167 Eh
Sum of electronic and zero-point Energies -434.714410 Eh
Sum of electronic and thermal Energies -434.705399 Eh
Sum of electronic and thermal Enthalpies -434.704455 Eh
Sum of electronic and thermal Free Energies -434.748281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4177 -2.8708 0.4754 8.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7127 -47.8098 -54.2569 8.5620 -1.7757 1.0569

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