GENERAL INFO

Title: 000273481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N5O2
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: -923.670080946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9943 -3.0863 -0.8266 3.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6297 -121.1683 -118.9069 -10.0192 9.1204 0.9171

JOB |

Energies

Energy Value Units
SCF Done: -923.670064757 Eh
Zero-point correction 0.204012 Eh
Thermal correction to Energy 0.219418 Eh
Thermal correction to Enthalpy 0.220362 Eh
Thermal correction to Gibbs Free Energy 0.160316 Eh
Sum of electronic and zero-point Energies -923.466053 Eh
Sum of electronic and thermal Energies -923.450647 Eh
Sum of electronic and thermal Enthalpies -923.449702 Eh
Sum of electronic and thermal Free Energies -923.509749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0148 -1.7027 2.6881 3.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8231 -119.5715 -119.2992 15.2503 1.1431 1.2612

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