GENERAL INFO

Title: 000000117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5297
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: -469.588726403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2139 2.0842 0.0011 2.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8425 -39.7063 -54.2643 -2.3918 0.0033 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -469.588721734 Eh
Zero-point correction 0.100424 Eh
Thermal correction to Energy 0.108279 Eh
Thermal correction to Enthalpy 0.109224 Eh
Thermal correction to Gibbs Free Energy 0.068038 Eh
Sum of electronic and zero-point Energies -469.488298 Eh
Sum of electronic and thermal Energies -469.480442 Eh
Sum of electronic and thermal Enthalpies -469.479498 Eh
Sum of electronic and thermal Free Energies -469.520684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2868 -2.0754 -0.0011 2.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6976 -39.8375 -54.2641 2.7097 -0.0035 -0.0030

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