GENERAL INFO

Title: 000035283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 4 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: -567.460851181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8619 -9.2560 -2.2200 10.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1986 -70.6323 -72.5515 16.3043 5.5868 -0.7513

JOB |

Energies

Energy Value Units
SCF Done: -567.460867896 Eh
Zero-point correction 0.194159 Eh
Thermal correction to Energy 0.206877 Eh
Thermal correction to Enthalpy 0.207821 Eh
Thermal correction to Gibbs Free Energy 0.153563 Eh
Sum of electronic and zero-point Energies -567.266709 Eh
Sum of electronic and thermal Energies -567.253991 Eh
Sum of electronic and thermal Enthalpies -567.253047 Eh
Sum of electronic and thermal Free Energies -567.307305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3173 9.2567 -0.5268 10.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8285 -69.9124 -72.0551 -17.7590 -0.3229 -0.0141

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