GENERAL INFO

Title: 000154580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97572
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: -696.620132744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1427 1.2128 -1.5879 2.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0135 -70.2891 -85.6620 0.6275 6.5996 0.0746

JOB |

Energies

Energy Value Units
SCF Done: -696.620137483 Eh
Zero-point correction 0.191006 Eh
Thermal correction to Energy 0.205654 Eh
Thermal correction to Enthalpy 0.206598 Eh
Thermal correction to Gibbs Free Energy 0.148763 Eh
Sum of electronic and zero-point Energies -696.429131 Eh
Sum of electronic and thermal Energies -696.414484 Eh
Sum of electronic and thermal Enthalpies -696.413540 Eh
Sum of electronic and thermal Free Energies -696.471375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8390 0.7818 -1.9952 2.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5331 -72.3713 -83.6270 -1.9906 7.2738 -3.6540

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