GENERAL INFO

Title: 000150654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4 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: -793.575850087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1186 2.5263 0.0022 2.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7300 -95.6944 -100.3131 16.8954 0.0111 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -793.575849077 Eh
Zero-point correction 0.198493 Eh
Thermal correction to Energy 0.213368 Eh
Thermal correction to Enthalpy 0.214313 Eh
Thermal correction to Gibbs Free Energy 0.154716 Eh
Sum of electronic and zero-point Energies -793.377357 Eh
Sum of electronic and thermal Energies -793.362481 Eh
Sum of electronic and thermal Enthalpies -793.361537 Eh
Sum of electronic and thermal Free Energies -793.421133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1153 -2.5278 0.0022 2.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2843 -95.4855 -100.3131 16.3977 -0.0099 -0.0022

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