GENERAL INFO

Title: 000000171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5257
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: -620.354457162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1577 10.0443 0.1474 11.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7692 -73.0494 -77.1295 -0.7174 2.1248 -0.3800

JOB |

Energies

Energy Value Units
SCF Done: -620.354433750 Eh
Zero-point correction 0.169220 Eh
Thermal correction to Energy 0.181191 Eh
Thermal correction to Enthalpy 0.182135 Eh
Thermal correction to Gibbs Free Energy 0.131429 Eh
Sum of electronic and zero-point Energies -620.185214 Eh
Sum of electronic and thermal Energies -620.173243 Eh
Sum of electronic and thermal Enthalpies -620.172299 Eh
Sum of electronic and thermal Free Energies -620.223005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7269 9.6045 1.1563 11.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3929 -73.9484 -77.2294 -0.3241 1.2474 0.0647

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