GENERAL INFO

Title: 000088299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 4 O 3
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: -716.631502957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4276 -1.6582 0.2166 2.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0584 -75.5500 -82.4748 -5.0040 0.8139 -1.4450

JOB |

Energies

Energy Value Units
SCF Done: -716.631499629 Eh
Zero-point correction 0.182364 Eh
Thermal correction to Energy 0.196213 Eh
Thermal correction to Enthalpy 0.197157 Eh
Thermal correction to Gibbs Free Energy 0.141349 Eh
Sum of electronic and zero-point Energies -716.449136 Eh
Sum of electronic and thermal Energies -716.435287 Eh
Sum of electronic and thermal Enthalpies -716.434343 Eh
Sum of electronic and thermal Free Energies -716.490151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6322 1.4727 -0.0329 2.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3323 -74.4660 -82.7737 -3.2702 -0.0701 -0.0601

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