GENERAL INFO

Title: 000296432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N4O
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: -488.974060504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3646 0.3179 -0.0048 1.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9777 -43.7617 -62.3123 -5.4266 -0.0127 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -488.974054176 Eh
Zero-point correction 0.139985 Eh
Thermal correction to Energy 0.148857 Eh
Thermal correction to Enthalpy 0.149802 Eh
Thermal correction to Gibbs Free Energy 0.106445 Eh
Sum of electronic and zero-point Energies -488.834069 Eh
Sum of electronic and thermal Energies -488.825197 Eh
Sum of electronic and thermal Enthalpies -488.824253 Eh
Sum of electronic and thermal Free Energies -488.867609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3529 0.3648 0.0046 1.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2815 -43.3924 -62.3120 4.9506 -0.0131 0.0096

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