GENERAL INFO

Title: 000150314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 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: -661.932639312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2568 3.7276 0.0006 5.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8742 -83.7562 -88.7430 -3.3267 -0.0033 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -661.932637213 Eh
Zero-point correction 0.157842 Eh
Thermal correction to Energy 0.168525 Eh
Thermal correction to Enthalpy 0.169469 Eh
Thermal correction to Gibbs Free Energy 0.121309 Eh
Sum of electronic and zero-point Energies -661.774795 Eh
Sum of electronic and thermal Energies -661.764113 Eh
Sum of electronic and thermal Enthalpies -661.763169 Eh
Sum of electronic and thermal Free Energies -661.811328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1797 -3.8137 -0.0006 5.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7079 -83.6253 -88.7432 3.2071 0.0035 -0.0047

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