GENERAL INFO

Title: 000123508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 5 O 1
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: -620.366585225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0370 -7.5052 -0.0013 7.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9540 -85.6711 -77.2768 4.5614 0.0020 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -620.366585803 Eh
Zero-point correction 0.167936 Eh
Thermal correction to Energy 0.178920 Eh
Thermal correction to Enthalpy 0.179864 Eh
Thermal correction to Gibbs Free Energy 0.131656 Eh
Sum of electronic and zero-point Energies -620.198650 Eh
Sum of electronic and thermal Energies -620.187666 Eh
Sum of electronic and thermal Enthalpies -620.186722 Eh
Sum of electronic and thermal Free Energies -620.234930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7384 7.5403 0.0013 7.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4683 -86.2251 -77.2769 -5.5216 -0.0021 0.0003

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