GENERAL INFO

Title: 000202725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -663.183553070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5105 7.4417 0.2507 7.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7295 -85.6209 -90.0855 0.5888 5.4834 -1.2294

JOB |

Energies

Energy Value Units
SCF Done: -663.183551397 Eh
Zero-point correction 0.180721 Eh
Thermal correction to Energy 0.192662 Eh
Thermal correction to Enthalpy 0.193607 Eh
Thermal correction to Gibbs Free Energy 0.140963 Eh
Sum of electronic and zero-point Energies -663.002831 Eh
Sum of electronic and thermal Energies -662.990889 Eh
Sum of electronic and thermal Enthalpies -662.989945 Eh
Sum of electronic and thermal Free Energies -663.042589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5883 7.4334 -0.3184 7.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7688 -85.8000 -90.0680 -0.4333 5.5036 1.1520

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