GENERAL INFO

Title: 000077213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -582.805441832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5614 4.6181 0.2953 6.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3731 -51.5569 -63.7968 -12.9019 -0.6731 0.1780

JOB |

Energies

Energy Value Units
SCF Done: -582.805435924 Eh
Zero-point correction 0.110228 Eh
Thermal correction to Energy 0.119399 Eh
Thermal correction to Enthalpy 0.120343 Eh
Thermal correction to Gibbs Free Energy 0.075790 Eh
Sum of electronic and zero-point Energies -582.695208 Eh
Sum of electronic and thermal Energies -582.686037 Eh
Sum of electronic and thermal Enthalpies -582.685093 Eh
Sum of electronic and thermal Free Energies -582.729646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3679 4.8107 -0.0033 6.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7041 -53.1644 -63.7951 14.4953 0.0424 0.0062

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