GENERAL INFO

Title: 000151358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 N 3 O 4
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: -618.555372053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3098 -1.4570 -0.2092 7.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1359 -70.2446 -64.8735 3.7625 0.5398 -0.8512

JOB |

Energies

Energy Value Units
SCF Done: -618.555380147 Eh
Zero-point correction 0.083614 Eh
Thermal correction to Energy 0.092977 Eh
Thermal correction to Enthalpy 0.093921 Eh
Thermal correction to Gibbs Free Energy 0.047603 Eh
Sum of electronic and zero-point Energies -618.471767 Eh
Sum of electronic and thermal Energies -618.462403 Eh
Sum of electronic and thermal Enthalpies -618.461459 Eh
Sum of electronic and thermal Free Energies -618.507777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3677 -1.1478 -0.0017 7.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3444 -70.7075 -64.7422 2.8678 -0.0030 0.0032

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