GENERAL INFO

Title: 000246273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5N3O2
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: -469.559485198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6866 -0.8765 -0.0015 1.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3121 -48.2758 -51.1098 0.3938 -0.0233 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -469.559477129 Eh
Zero-point correction 0.099717 Eh
Thermal correction to Energy 0.107548 Eh
Thermal correction to Enthalpy 0.108492 Eh
Thermal correction to Gibbs Free Energy 0.067003 Eh
Sum of electronic and zero-point Energies -469.459760 Eh
Sum of electronic and thermal Energies -469.451929 Eh
Sum of electronic and thermal Enthalpies -469.450985 Eh
Sum of electronic and thermal Free Energies -469.492474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7658 -0.8081 -0.0016 1.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1281 -48.3659 -51.1098 -1.8343 -0.0009 -0.0043

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