GENERAL INFO

Title: 000253513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155704
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: -469.585834349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9481 -1.9753 0.0005 5.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2295 -51.0601 -50.9448 11.9235 0.0028 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -469.585812427 Eh
Zero-point correction 0.099662 Eh
Thermal correction to Energy 0.107663 Eh
Thermal correction to Enthalpy 0.108607 Eh
Thermal correction to Gibbs Free Energy 0.065836 Eh
Sum of electronic and zero-point Energies -469.486150 Eh
Sum of electronic and thermal Energies -469.478150 Eh
Sum of electronic and thermal Enthalpies -469.477206 Eh
Sum of electronic and thermal Free Energies -469.519977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0708 -1.6356 0.0005 5.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2581 -52.7142 -50.9445 12.5445 0.0028 0.0001

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