GENERAL INFO

Title: 000217855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O
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: -663.168959703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7956 5.1761 0.0007 6.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1931 -80.9583 -90.3568 2.9463 -0.0036 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -663.168960666 Eh
Zero-point correction 0.180599 Eh
Thermal correction to Energy 0.191995 Eh
Thermal correction to Enthalpy 0.192939 Eh
Thermal correction to Gibbs Free Energy 0.143144 Eh
Sum of electronic and zero-point Energies -662.988361 Eh
Sum of electronic and thermal Energies -662.976966 Eh
Sum of electronic and thermal Enthalpies -662.976022 Eh
Sum of electronic and thermal Free Energies -663.025817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8314 -5.1497 0.0007 6.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0534 -81.5199 -90.3569 2.1480 0.0032 -0.0009

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