GENERAL INFO

Title: 000056029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 4 O 5
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: -865.512376606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6990 3.0629 -0.7003 7.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2518 -93.1924 -88.4809 -23.7487 -0.1138 -2.1418

JOB |

Energies

Energy Value Units
SCF Done: -865.512370288 Eh
Zero-point correction 0.165167 Eh
Thermal correction to Energy 0.180520 Eh
Thermal correction to Enthalpy 0.181464 Eh
Thermal correction to Gibbs Free Energy 0.121021 Eh
Sum of electronic and zero-point Energies -865.347203 Eh
Sum of electronic and thermal Energies -865.331850 Eh
Sum of electronic and thermal Enthalpies -865.330906 Eh
Sum of electronic and thermal Free Energies -865.391350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7714 2.8961 0.7130 7.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9060 -94.6941 -88.4947 23.4843 -0.2484 2.2558

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