GENERAL INFO

Title: 000022805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 4 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: -640.229231574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3156 1.9609 0.0016 3.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8302 -61.8103 -75.0303 0.8916 0.0056 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -640.229229034 Eh
Zero-point correction 0.155638 Eh
Thermal correction to Energy 0.167248 Eh
Thermal correction to Enthalpy 0.168192 Eh
Thermal correction to Gibbs Free Energy 0.118267 Eh
Sum of electronic and zero-point Energies -640.073591 Eh
Sum of electronic and thermal Energies -640.061981 Eh
Sum of electronic and thermal Enthalpies -640.061037 Eh
Sum of electronic and thermal Free Energies -640.110962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2688 2.0148 0.0016 3.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8603 -62.0088 -75.0303 2.0438 0.0054 0.0007

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