GENERAL INFO

Title: 000148046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80457
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: -434.831349749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1385 1.1774 -2.8026 3.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4872 -50.4161 -50.0802 -7.5684 8.4505 0.1400

JOB |

Energies

Energy Value Units
SCF Done: -434.831356076 Eh
Zero-point correction 0.145846 Eh
Thermal correction to Energy 0.154973 Eh
Thermal correction to Enthalpy 0.155917 Eh
Thermal correction to Gibbs Free Energy 0.111165 Eh
Sum of electronic and zero-point Energies -434.685511 Eh
Sum of electronic and thermal Energies -434.676383 Eh
Sum of electronic and thermal Enthalpies -434.675439 Eh
Sum of electronic and thermal Free Energies -434.720191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1257 -2.3844 -1.8932 3.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3312 -49.9996 -51.4409 6.4038 10.1773 -0.2470

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