GENERAL INFO

Title: 000151035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -639.859107065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4963 1.4400 -0.3884 1.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1559 -69.6438 -84.4582 -13.4957 -1.6831 0.5507

JOB |

Energies

Energy Value Units
SCF Done: -639.859080299 Eh
Zero-point correction 0.138572 Eh
Thermal correction to Energy 0.148494 Eh
Thermal correction to Enthalpy 0.149438 Eh
Thermal correction to Gibbs Free Energy 0.102747 Eh
Sum of electronic and zero-point Energies -639.720508 Eh
Sum of electronic and thermal Energies -639.710586 Eh
Sum of electronic and thermal Enthalpies -639.709642 Eh
Sum of electronic and thermal Free Energies -639.756333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6307 1.3826 -0.4020 1.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4622 -67.2925 -84.4794 -11.1639 -1.5328 0.4664

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