GENERAL INFO

Title: 000219840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N5O
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: -734.471418571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7026 0.7377 -0.5098 2.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4541 -94.5072 -90.2085 -2.6507 -1.9877 -1.3948

JOB |

Energies

Energy Value Units
SCF Done: -734.471404289 Eh
Zero-point correction 0.186683 Eh
Thermal correction to Energy 0.199239 Eh
Thermal correction to Enthalpy 0.200183 Eh
Thermal correction to Gibbs Free Energy 0.144525 Eh
Sum of electronic and zero-point Energies -734.284721 Eh
Sum of electronic and thermal Energies -734.272165 Eh
Sum of electronic and thermal Enthalpies -734.271221 Eh
Sum of electronic and thermal Free Energies -734.326880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6799 -0.9531 0.1330 2.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5251 -93.4335 -90.7227 2.3867 2.7588 -2.0374

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