GENERAL INFO

Title: 000101513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 6 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: -597.087230988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5320 -3.4050 -0.5292 3.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3177 -52.2802 -72.7453 22.6614 -2.3992 2.9491

JOB |

Energies

Energy Value Units
SCF Done: -597.087210546 Eh
Zero-point correction 0.128222 Eh
Thermal correction to Energy 0.138001 Eh
Thermal correction to Enthalpy 0.138945 Eh
Thermal correction to Gibbs Free Energy 0.093391 Eh
Sum of electronic and zero-point Energies -596.958989 Eh
Sum of electronic and thermal Energies -596.949210 Eh
Sum of electronic and thermal Enthalpies -596.948266 Eh
Sum of electronic and thermal Free Energies -596.993819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0736 -3.4222 0.6627 3.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5341 -59.3433 -72.3058 -25.0801 -1.2687 -2.6630

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