GENERAL INFO

Title: 000021274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 3 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: -469.467358684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9187 2.5919 -0.0008 7.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2285 -53.6931 -51.4758 1.7078 0.0018 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -469.467362319 Eh
Zero-point correction 0.098425 Eh
Thermal correction to Energy 0.106355 Eh
Thermal correction to Enthalpy 0.107299 Eh
Thermal correction to Gibbs Free Energy 0.065306 Eh
Sum of electronic and zero-point Energies -469.368937 Eh
Sum of electronic and thermal Energies -469.361007 Eh
Sum of electronic and thermal Enthalpies -469.360063 Eh
Sum of electronic and thermal Free Energies -469.402057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9605 -2.4774 -0.0008 7.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5935 -54.0322 -51.4758 1.2268 -0.0019 0.0012

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