GENERAL INFO

Title: 000097340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63627
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: -774.285681954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7047 6.3062 1.0023 9.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4666 -89.6103 -86.5306 12.0072 -1.4592 -0.6701

JOB |

Energies

Energy Value Units
SCF Done: -774.285711822 Eh
Zero-point correction 0.173299 Eh
Thermal correction to Energy 0.187027 Eh
Thermal correction to Enthalpy 0.187971 Eh
Thermal correction to Gibbs Free Energy 0.132626 Eh
Sum of electronic and zero-point Energies -774.112413 Eh
Sum of electronic and thermal Energies -774.098685 Eh
Sum of electronic and thermal Enthalpies -774.097741 Eh
Sum of electronic and thermal Free Energies -774.153086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8826 -6.1203 0.9446 9.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3894 -89.5175 -87.0736 -10.8557 5.6713 1.3443

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