GENERAL INFO

Title: 000150105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100155
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: -663.185975363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2923 -9.0791 0.0004 10.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6293 -83.4524 -90.4317 -18.4765 0.0023 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -663.185974582 Eh
Zero-point correction 0.180723 Eh
Thermal correction to Energy 0.192491 Eh
Thermal correction to Enthalpy 0.193435 Eh
Thermal correction to Gibbs Free Energy 0.142982 Eh
Sum of electronic and zero-point Energies -663.005251 Eh
Sum of electronic and thermal Energies -662.993484 Eh
Sum of electronic and thermal Enthalpies -662.992539 Eh
Sum of electronic and thermal Free Energies -663.042992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1720 9.1482 -0.0004 10.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6231 -84.4376 -90.4318 18.9859 -0.0011 -0.0005

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