GENERAL INFO

Title: 000096409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -734.493426916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6030 2.3965 0.5834 3.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6306 -94.0049 -89.4771 -0.1496 4.0942 -3.6782

JOB |

Energies

Energy Value Units
SCF Done: -734.493405010 Eh
Zero-point correction 0.186540 Eh
Thermal correction to Energy 0.199159 Eh
Thermal correction to Enthalpy 0.200104 Eh
Thermal correction to Gibbs Free Energy 0.145428 Eh
Sum of electronic and zero-point Energies -734.306865 Eh
Sum of electronic and thermal Energies -734.294246 Eh
Sum of electronic and thermal Enthalpies -734.293301 Eh
Sum of electronic and thermal Free Energies -734.347977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8344 -2.0550 -0.7750 3.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9276 -95.5651 -87.4806 4.3463 -3.4333 -0.8081

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