GENERAL INFO

Title: 000150606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -776.307936903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0819 -3.0806 0.0016 5.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9997 -84.2234 -105.0448 5.5125 -0.0002 -0.0259

JOB |

Energies

Energy Value Units
SCF Done: -776.307955881 Eh
Zero-point correction 0.190635 Eh
Thermal correction to Energy 0.203127 Eh
Thermal correction to Enthalpy 0.204072 Eh
Thermal correction to Gibbs Free Energy 0.151525 Eh
Sum of electronic and zero-point Energies -776.117321 Eh
Sum of electronic and thermal Energies -776.104828 Eh
Sum of electronic and thermal Enthalpies -776.103884 Eh
Sum of electronic and thermal Free Energies -776.156431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0383 -3.1513 -0.0033 5.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9275 -84.7535 -105.0452 -5.8540 -0.0037 0.0288

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