GENERAL INFO

Title: 000104121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 3 O 3
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: -585.110714124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2041 -2.5758 0.4720 2.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2858 -73.4007 -62.2428 19.2996 -1.7535 0.5825

JOB |

Energies

Energy Value Units
SCF Done: -585.110707679 Eh
Zero-point correction 0.150062 Eh
Thermal correction to Energy 0.162502 Eh
Thermal correction to Enthalpy 0.163446 Eh
Thermal correction to Gibbs Free Energy 0.109329 Eh
Sum of electronic and zero-point Energies -584.960646 Eh
Sum of electronic and thermal Energies -584.948206 Eh
Sum of electronic and thermal Enthalpies -584.947262 Eh
Sum of electronic and thermal Free Energies -585.001379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0121 2.6619 0.4442 2.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4961 -76.1701 -62.2253 18.4211 1.5986 -0.5071

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