GENERAL INFO

Title: 000108745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 N 5 O 2
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: -769.039533555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4910 -4.5444 -0.0054 7.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6845 -102.8577 -90.7464 14.8859 -0.0204 -0.0113

JOB |

Energies

Energy Value Units
SCF Done: -769.039533024 Eh
Zero-point correction 0.133898 Eh
Thermal correction to Energy 0.147499 Eh
Thermal correction to Enthalpy 0.148443 Eh
Thermal correction to Gibbs Free Energy 0.092053 Eh
Sum of electronic and zero-point Energies -768.905635 Eh
Sum of electronic and thermal Energies -768.892034 Eh
Sum of electronic and thermal Enthalpies -768.891090 Eh
Sum of electronic and thermal Free Energies -768.947480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4478 -4.5961 -0.0054 7.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9497 -102.2317 -90.7464 14.6554 -0.0210 -0.0115

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