GENERAL INFO

Title: 000078146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53334
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: -469.584781145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3099 -6.2903 0.0764 6.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7857 -37.3568 -51.2982 -2.5515 0.0259 0.1293

JOB |

Energies

Energy Value Units
SCF Done: -469.584744602 Eh
Zero-point correction 0.099459 Eh
Thermal correction to Energy 0.106617 Eh
Thermal correction to Enthalpy 0.107561 Eh
Thermal correction to Gibbs Free Energy 0.067770 Eh
Sum of electronic and zero-point Energies -469.485286 Eh
Sum of electronic and thermal Energies -469.478128 Eh
Sum of electronic and thermal Enthalpies -469.477184 Eh
Sum of electronic and thermal Free Energies -469.516974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7763 3.3965 0.0782 6.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1086 -70.8398 -51.2967 -3.1269 0.1189 -0.0567

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