GENERAL INFO

Title: 000079829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3 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: -510.866393648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6429 -1.2908 0.8781 1.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9592 -59.7391 -67.6103 -7.2898 4.3174 -2.3698

JOB |

Energies

Energy Value Units
SCF Done: -510.866375787 Eh
Zero-point correction 0.153647 Eh
Thermal correction to Energy 0.163903 Eh
Thermal correction to Enthalpy 0.164847 Eh
Thermal correction to Gibbs Free Energy 0.117007 Eh
Sum of electronic and zero-point Energies -510.712729 Eh
Sum of electronic and thermal Energies -510.702473 Eh
Sum of electronic and thermal Enthalpies -510.701529 Eh
Sum of electronic and thermal Free Energies -510.749368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7386 -1.4317 0.5058 1.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3021 -59.8516 -68.5317 -7.4192 1.4950 0.3507

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