GENERAL INFO

Title: 000035499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 6 O 2
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: -672.172691922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7372 -0.8399 -0.3705 5.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4572 -81.7418 -72.0107 0.8795 1.1159 -0.3782

JOB |

Energies

Energy Value Units
SCF Done: -672.172675181 Eh
Zero-point correction 0.127595 Eh
Thermal correction to Energy 0.140004 Eh
Thermal correction to Enthalpy 0.140948 Eh
Thermal correction to Gibbs Free Energy 0.088298 Eh
Sum of electronic and zero-point Energies -672.045080 Eh
Sum of electronic and thermal Energies -672.032671 Eh
Sum of electronic and thermal Enthalpies -672.031727 Eh
Sum of electronic and thermal Free Energies -672.084378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3853 2.1819 0.0006 5.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5445 -80.3317 -72.0858 -4.9987 -0.0073 -0.0214

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