GENERAL INFO

Title: 000161096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101809
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: -659.472823830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6338 -2.3905 -0.0365 2.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1316 -73.7967 -80.3655 -7.2592 2.9737 -6.5549

JOB |

Energies

Energy Value Units
SCF Done: -659.472820553 Eh
Zero-point correction 0.192718 Eh
Thermal correction to Energy 0.206009 Eh
Thermal correction to Enthalpy 0.206953 Eh
Thermal correction to Gibbs Free Energy 0.152235 Eh
Sum of electronic and zero-point Energies -659.280102 Eh
Sum of electronic and thermal Energies -659.266812 Eh
Sum of electronic and thermal Enthalpies -659.265868 Eh
Sum of electronic and thermal Free Energies -659.320586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3378 -2.0562 0.3188 2.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1394 -77.7350 -82.0793 -3.7078 4.8229 2.4692

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