GENERAL INFO

Title: 000272046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10N6O2
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: -674.654716818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5923 1.0951 -0.3025 2.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7436 -75.0329 -73.3319 11.4657 -4.1807 -2.6834

JOB |

Energies

Energy Value Units
SCF Done: -674.654700004 Eh
Zero-point correction 0.177761 Eh
Thermal correction to Energy 0.190708 Eh
Thermal correction to Enthalpy 0.191652 Eh
Thermal correction to Gibbs Free Energy 0.139333 Eh
Sum of electronic and zero-point Energies -674.476939 Eh
Sum of electronic and thermal Energies -674.463992 Eh
Sum of electronic and thermal Enthalpies -674.463048 Eh
Sum of electronic and thermal Free Energies -674.515367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8141 -0.2879 0.1055 2.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5604 -66.2937 -74.7563 -10.2038 0.2882 -2.6787

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