GENERAL INFO

Title: 000256341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162932
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: -618.626314631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 2.4060 0.0070 2.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7456 -55.8531 -64.1100 0.0086 0.0064 -0.0253

JOB |

Energies

Energy Value Units
SCF Done: -618.626313194 Eh
Zero-point correction 0.084302 Eh
Thermal correction to Energy 0.093787 Eh
Thermal correction to Enthalpy 0.094731 Eh
Thermal correction to Gibbs Free Energy 0.047690 Eh
Sum of electronic and zero-point Energies -618.542011 Eh
Sum of electronic and thermal Energies -618.532526 Eh
Sum of electronic and thermal Enthalpies -618.531582 Eh
Sum of electronic and thermal Free Energies -618.578623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 2.4060 -0.0061 2.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7526 -55.7573 -64.1030 -0.0110 0.2813 0.0269

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