GENERAL INFO

Title: 000095004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -812.472680660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4202 -1.3859 -0.2559 2.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3164 -92.0112 -86.4923 -21.9407 -19.5588 -1.8571

JOB |

Energies

Energy Value Units
SCF Done: -812.472651925 Eh
Zero-point correction 0.180003 Eh
Thermal correction to Energy 0.194878 Eh
Thermal correction to Enthalpy 0.195822 Eh
Thermal correction to Gibbs Free Energy 0.134328 Eh
Sum of electronic and zero-point Energies -812.292649 Eh
Sum of electronic and thermal Energies -812.277774 Eh
Sum of electronic and thermal Enthalpies -812.276830 Eh
Sum of electronic and thermal Free Energies -812.338324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6421 0.9102 0.6908 2.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1963 -81.9210 -87.0948 -15.0471 -0.2887 -3.1275

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