GENERAL INFO

Title: 000148250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -828.561100030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0741 4.6910 0.7053 5.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0344 -91.3625 -96.8189 -5.3414 1.3546 -0.8560

JOB |

Energies

Energy Value Units
SCF Done: -828.561102464 Eh
Zero-point correction 0.167944 Eh
Thermal correction to Energy 0.182842 Eh
Thermal correction to Enthalpy 0.183786 Eh
Thermal correction to Gibbs Free Energy 0.124441 Eh
Sum of electronic and zero-point Energies -828.393159 Eh
Sum of electronic and thermal Energies -828.378260 Eh
Sum of electronic and thermal Enthalpies -828.377316 Eh
Sum of electronic and thermal Free Energies -828.436662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1819 -4.6420 -0.7038 5.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6983 -92.1166 -96.7747 5.0005 -1.4909 -0.8110

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