GENERAL INFO

Title: 000208296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 3 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: -585.857370964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5840 3.6741 -0.5797 5.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4424 -77.6825 -77.7550 9.4587 -1.2063 0.6210

JOB |

Energies

Energy Value Units
SCF Done: -585.857365343 Eh
Zero-point correction 0.146701 Eh
Thermal correction to Energy 0.156676 Eh
Thermal correction to Enthalpy 0.157621 Eh
Thermal correction to Gibbs Free Energy 0.109445 Eh
Sum of electronic and zero-point Energies -585.710664 Eh
Sum of electronic and thermal Energies -585.700689 Eh
Sum of electronic and thermal Enthalpies -585.699745 Eh
Sum of electronic and thermal Free Energies -585.747920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6612 3.6433 0.0316 5.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5487 -77.3769 -77.5894 -9.5925 -0.0720 -0.2155

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