GENERAL INFO

Title: 000122932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4 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: -829.825314933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 0.0044 0.0035 0.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5740 -108.4689 -88.3572 -11.2811 1.9507 3.1178

JOB |

Energies

Energy Value Units
SCF Done: -829.825312893 Eh
Zero-point correction 0.193870 Eh
Thermal correction to Energy 0.207600 Eh
Thermal correction to Enthalpy 0.208544 Eh
Thermal correction to Gibbs Free Energy 0.150290 Eh
Sum of electronic and zero-point Energies -829.631443 Eh
Sum of electronic and thermal Energies -829.617713 Eh
Sum of electronic and thermal Enthalpies -829.616768 Eh
Sum of electronic and thermal Free Energies -829.675023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 0.0043 0.0034 0.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9442 -107.9759 -88.4796 -11.0553 2.1873 3.4545

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