GENERAL INFO

Title: 000165586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103779
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: -615.707403585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6009 6.4287 -0.0048 7.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5632 -84.4260 -66.2187 13.1334 0.0529 -0.1022

JOB |

Energies

Energy Value Units
SCF Done: -615.707393400 Eh
Zero-point correction 0.091953 Eh
Thermal correction to Energy 0.100911 Eh
Thermal correction to Enthalpy 0.101855 Eh
Thermal correction to Gibbs Free Energy 0.057340 Eh
Sum of electronic and zero-point Energies -615.615440 Eh
Sum of electronic and thermal Energies -615.606483 Eh
Sum of electronic and thermal Enthalpies -615.605538 Eh
Sum of electronic and thermal Free Energies -615.650054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8054 -6.3098 0.0008 7.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3216 -85.7205 -66.2181 12.7695 0.0470 0.0153

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