GENERAL INFO

Title: 000163994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100755
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: -620.342466615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6857 -5.3075 0.0002 5.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3932 -77.8348 -77.3807 8.8501 -0.0076 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -620.342463901 Eh
Zero-point correction 0.167525 Eh
Thermal correction to Energy 0.179495 Eh
Thermal correction to Enthalpy 0.180439 Eh
Thermal correction to Gibbs Free Energy 0.129444 Eh
Sum of electronic and zero-point Energies -620.174939 Eh
Sum of electronic and thermal Energies -620.162969 Eh
Sum of electronic and thermal Enthalpies -620.162025 Eh
Sum of electronic and thermal Free Energies -620.213020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0189 5.3516 -0.0002 5.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5070 -80.8251 -77.3812 -5.5549 0.0083 -0.0014

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