GENERAL INFO

Title: 000281656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191772
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: -469.449575141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6322 3.6319 0.5661 8.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0231 -57.8294 -51.8143 -7.5962 0.7764 0.7952

JOB |

Energies

Energy Value Units
SCF Done: -469.449588592 Eh
Zero-point correction 0.096128 Eh
Thermal correction to Energy 0.104639 Eh
Thermal correction to Enthalpy 0.105583 Eh
Thermal correction to Gibbs Free Energy 0.062241 Eh
Sum of electronic and zero-point Energies -469.353461 Eh
Sum of electronic and thermal Energies -469.344949 Eh
Sum of electronic and thermal Enthalpies -469.344005 Eh
Sum of electronic and thermal Free Energies -469.387348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4557 -0.5137 0.0008 8.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4225 -62.6324 -51.6569 1.7306 0.0087 -0.0261

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