GENERAL INFO

Title: 000293729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190304
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: -469.569079774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4201 -0.4040 -0.1111 1.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8991 -36.7483 -50.8674 -9.4680 1.5403 0.7271

JOB |

Energies

Energy Value Units
SCF Done: -469.569082324 Eh
Zero-point correction 0.100048 Eh
Thermal correction to Energy 0.107857 Eh
Thermal correction to Enthalpy 0.108801 Eh
Thermal correction to Gibbs Free Energy 0.067488 Eh
Sum of electronic and zero-point Energies -469.469035 Eh
Sum of electronic and thermal Energies -469.461225 Eh
Sum of electronic and thermal Enthalpies -469.460281 Eh
Sum of electronic and thermal Free Energies -469.501594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4765 -0.1097 -0.0045 1.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9574 -46.6924 -50.7374 17.7454 0.0107 0.0058

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