GENERAL INFO

Title: 000021506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -790.358944506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3605 -2.9427 -0.1997 8.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2460 -81.7818 -86.8843 29.6615 1.4370 0.1184

JOB |

Energies

Energy Value Units
SCF Done: -790.358940022 Eh
Zero-point correction 0.160111 Eh
Thermal correction to Energy 0.174813 Eh
Thermal correction to Enthalpy 0.175757 Eh
Thermal correction to Gibbs Free Energy 0.116049 Eh
Sum of electronic and zero-point Energies -790.198829 Eh
Sum of electronic and thermal Energies -790.184127 Eh
Sum of electronic and thermal Enthalpies -790.183183 Eh
Sum of electronic and thermal Free Energies -790.242891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4120 -2.7969 0.1159 8.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7309 -83.0971 -86.8846 -29.3435 0.4528 0.0093

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