GENERAL INFO

Title: 000097863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62366
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: -434.879881128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6728 -2.9501 -0.6197 3.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0004 -45.0292 -53.6761 -11.7298 -0.8104 2.1300

JOB |

Energies

Energy Value Units
SCF Done: -434.879869720 Eh
Zero-point correction 0.146188 Eh
Thermal correction to Energy 0.154968 Eh
Thermal correction to Enthalpy 0.155912 Eh
Thermal correction to Gibbs Free Energy 0.113040 Eh
Sum of electronic and zero-point Energies -434.733682 Eh
Sum of electronic and thermal Energies -434.724902 Eh
Sum of electronic and thermal Enthalpies -434.723958 Eh
Sum of electronic and thermal Free Energies -434.766830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0373 -2.8329 0.6625 3.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2502 -60.9444 -53.6131 12.5030 -2.0605 -1.3528

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