GENERAL INFO

Title: 000280927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9N5O2
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: -619.326184355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4931 -4.0140 0.1292 8.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8254 -72.8058 -68.2645 -10.9063 1.2068 1.8294

JOB |

Energies

Energy Value Units
SCF Done: -619.326201001 Eh
Zero-point correction 0.158357 Eh
Thermal correction to Energy 0.170324 Eh
Thermal correction to Enthalpy 0.171268 Eh
Thermal correction to Gibbs Free Energy 0.118688 Eh
Sum of electronic and zero-point Energies -619.167844 Eh
Sum of electronic and thermal Energies -619.155877 Eh
Sum of electronic and thermal Enthalpies -619.154933 Eh
Sum of electronic and thermal Free Energies -619.207513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6203 3.2539 1.9016 8.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5491 -72.8359 -68.5515 11.0090 6.3172 -1.6232

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