GENERAL INFO

Title: 000092235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 4 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: -564.083426653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0116 -0.6751 -0.0052 5.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2788 -68.8564 -63.6380 -2.3773 0.2792 4.5176

JOB |

Energies

Energy Value Units
SCF Done: -564.083414336 Eh
Zero-point correction 0.144523 Eh
Thermal correction to Energy 0.154892 Eh
Thermal correction to Enthalpy 0.155836 Eh
Thermal correction to Gibbs Free Energy 0.107775 Eh
Sum of electronic and zero-point Energies -563.938892 Eh
Sum of electronic and thermal Energies -563.928523 Eh
Sum of electronic and thermal Enthalpies -563.927578 Eh
Sum of electronic and thermal Free Energies -563.975640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9697 -0.7754 0.5216 5.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2818 -68.6230 -63.7008 -3.0157 0.5329 4.3345

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