GENERAL INFO

Title: 000236235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3N3O4
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: -618.615834395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1105 0.0005 0.1463 1.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0287 -67.4550 -64.8792 -0.0002 3.0668 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -618.615823362 Eh
Zero-point correction 0.083657 Eh
Thermal correction to Energy 0.093318 Eh
Thermal correction to Enthalpy 0.094262 Eh
Thermal correction to Gibbs Free Energy 0.047611 Eh
Sum of electronic and zero-point Energies -618.532167 Eh
Sum of electronic and thermal Energies -618.522506 Eh
Sum of electronic and thermal Enthalpies -618.521561 Eh
Sum of electronic and thermal Free Energies -618.568212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1039 0.0001 -0.1901 1.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3367 -67.4552 -64.6534 0.0001 2.7882 0.0007

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