GENERAL INFO

Title: 000001942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -659.604538260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2307 0.5572 -1.2562 3.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3791 -87.0016 -80.3855 7.7546 2.1452 -1.0973

JOB |

Energies

Energy Value Units
SCF Done: -659.604551534 Eh
Zero-point correction 0.196384 Eh
Thermal correction to Energy 0.209158 Eh
Thermal correction to Enthalpy 0.210102 Eh
Thermal correction to Gibbs Free Energy 0.156645 Eh
Sum of electronic and zero-point Energies -659.408167 Eh
Sum of electronic and thermal Energies -659.395394 Eh
Sum of electronic and thermal Enthalpies -659.394449 Eh
Sum of electronic and thermal Free Energies -659.447906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2498 -0.6942 -1.1328 3.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5068 -86.2619 -80.9247 7.8590 -3.1050 2.0533

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