GENERAL INFO

Title: 000091611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 4 O 3
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: -715.419047232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3079 2.4024 0.0007 2.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9221 -74.2321 -80.3401 -2.5948 0.0001 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -715.419051056 Eh
Zero-point correction 0.160959 Eh
Thermal correction to Energy 0.173653 Eh
Thermal correction to Enthalpy 0.174598 Eh
Thermal correction to Gibbs Free Energy 0.122012 Eh
Sum of electronic and zero-point Energies -715.258092 Eh
Sum of electronic and thermal Energies -715.245398 Eh
Sum of electronic and thermal Enthalpies -715.244454 Eh
Sum of electronic and thermal Free Energies -715.297039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3307 -2.3994 -0.0007 2.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9882 -73.9805 -80.3401 2.3788 -0.0001 0.0008

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