GENERAL INFO

Title: 000288429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9N3O
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: -434.805575040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4124 2.3029 -0.8492 6.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1519 -48.1518 -54.1726 -8.3104 2.9738 1.4724

JOB |

Energies

Energy Value Units
SCF Done: -434.805580236 Eh
Zero-point correction 0.141972 Eh
Thermal correction to Energy 0.153081 Eh
Thermal correction to Enthalpy 0.154025 Eh
Thermal correction to Gibbs Free Energy 0.104385 Eh
Sum of electronic and zero-point Energies -434.663608 Eh
Sum of electronic and thermal Energies -434.652499 Eh
Sum of electronic and thermal Enthalpies -434.651555 Eh
Sum of electronic and thermal Free Energies -434.701195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1408 3.0715 0.0359 6.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9215 -51.5222 -53.5269 -11.8124 -0.0700 0.1190

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