GENERAL INFO

Title: 000047528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -774.346870113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3196 -1.6417 1.6293 2.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1874 -87.1094 -88.1512 20.3454 -0.2001 4.0731

JOB |

Energies

Energy Value Units
SCF Done: -774.346875537 Eh
Zero-point correction 0.173918 Eh
Thermal correction to Energy 0.187890 Eh
Thermal correction to Enthalpy 0.188834 Eh
Thermal correction to Gibbs Free Energy 0.129570 Eh
Sum of electronic and zero-point Energies -774.172958 Eh
Sum of electronic and thermal Energies -774.158985 Eh
Sum of electronic and thermal Enthalpies -774.158041 Eh
Sum of electronic and thermal Free Energies -774.217306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3848 1.6247 -1.5917 2.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6141 -86.1483 -88.4617 -20.1955 0.2499 3.9208

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