GENERAL INFO

Title: 000126865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 5 O 2
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: -696.633195097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7128 -2.8070 -0.3735 2.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4279 -75.1204 -83.7049 2.4266 -4.5332 0.2858

JOB |

Energies

Energy Value Units
SCF Done: -696.633190728 Eh
Zero-point correction 0.191797 Eh
Thermal correction to Energy 0.206234 Eh
Thermal correction to Enthalpy 0.207178 Eh
Thermal correction to Gibbs Free Energy 0.149180 Eh
Sum of electronic and zero-point Energies -696.441394 Eh
Sum of electronic and thermal Energies -696.426957 Eh
Sum of electronic and thermal Enthalpies -696.426013 Eh
Sum of electronic and thermal Free Energies -696.484011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4425 -2.5360 -0.1148 2.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2753 -76.5009 -82.3860 -4.2872 -4.1681 -0.7101

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