GENERAL INFO

Title: 000047783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 3 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: -738.320665694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7714 -8.4978 0.7067 10.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6012 -102.2966 -95.6014 8.7122 -1.6787 0.0445

JOB |

Energies

Energy Value Units
SCF Done: -738.320681209 Eh
Zero-point correction 0.184722 Eh
Thermal correction to Energy 0.197553 Eh
Thermal correction to Enthalpy 0.198498 Eh
Thermal correction to Gibbs Free Energy 0.144669 Eh
Sum of electronic and zero-point Energies -738.135959 Eh
Sum of electronic and thermal Energies -738.123128 Eh
Sum of electronic and thermal Enthalpies -738.122184 Eh
Sum of electronic and thermal Free Energies -738.176012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5733 -8.6579 0.0076 10.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6998 -102.4040 -95.6543 -8.4138 0.0375 0.0051

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