GENERAL INFO

Title: 000191911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114814
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: -567.450243242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6900 -2.9207 1.1562 4.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3422 -67.4875 -69.8320 0.4350 5.5683 -6.9735

JOB |

Energies

Energy Value Units
SCF Done: -567.450251543 Eh
Zero-point correction 0.197317 Eh
Thermal correction to Energy 0.209563 Eh
Thermal correction to Enthalpy 0.210507 Eh
Thermal correction to Gibbs Free Energy 0.157435 Eh
Sum of electronic and zero-point Energies -567.252935 Eh
Sum of electronic and thermal Energies -567.240689 Eh
Sum of electronic and thermal Enthalpies -567.239744 Eh
Sum of electronic and thermal Free Energies -567.292817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2214 3.5429 -0.7440 4.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1629 -65.6355 -71.5401 -2.8123 -4.9577 -7.5288

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