GENERAL INFO

Title: 000251765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154758
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: -434.856250168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9093 -0.1149 -2.5318 3.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4628 -55.7060 -51.2997 -17.5439 1.9417 -1.2988

JOB |

Energies

Energy Value Units
SCF Done: -434.856245585 Eh
Zero-point correction 0.144148 Eh
Thermal correction to Energy 0.154619 Eh
Thermal correction to Enthalpy 0.155563 Eh
Thermal correction to Gibbs Free Energy 0.107176 Eh
Sum of electronic and zero-point Energies -434.712098 Eh
Sum of electronic and thermal Energies -434.701626 Eh
Sum of electronic and thermal Enthalpies -434.700682 Eh
Sum of electronic and thermal Free Energies -434.749070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9000 -0.2296 2.5312 3.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3615 -58.2503 -51.4488 17.6090 1.5121 1.2020

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