GENERAL INFO

Title: 000119315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 N 5 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: -615.753491557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4954 7.5564 -0.0011 10.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4974 -73.4498 -66.2812 -17.9881 -0.0032 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -615.753487576 Eh
Zero-point correction 0.092095 Eh
Thermal correction to Energy 0.101484 Eh
Thermal correction to Enthalpy 0.102428 Eh
Thermal correction to Gibbs Free Energy 0.057204 Eh
Sum of electronic and zero-point Energies -615.661392 Eh
Sum of electronic and thermal Energies -615.652004 Eh
Sum of electronic and thermal Enthalpies -615.651059 Eh
Sum of electronic and thermal Free Energies -615.696283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6609 -7.3885 -0.0011 10.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8323 -74.8530 -66.2812 -17.0006 0.0032 -0.0014

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