GENERAL INFO

Title: 000034574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -815.520904617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2924 -1.0463 -0.1236 7.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7217 -93.5724 -106.9486 -4.9439 0.0940 0.2534

JOB |

Energies

Energy Value Units
SCF Done: -815.520897256 Eh
Zero-point correction 0.215062 Eh
Thermal correction to Energy 0.230639 Eh
Thermal correction to Enthalpy 0.231583 Eh
Thermal correction to Gibbs Free Energy 0.169285 Eh
Sum of electronic and zero-point Energies -815.305836 Eh
Sum of electronic and thermal Energies -815.290258 Eh
Sum of electronic and thermal Enthalpies -815.289314 Eh
Sum of electronic and thermal Free Energies -815.351613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2716 1.1886 -0.0018 7.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5750 -93.7668 -106.9607 -5.3586 -0.1373 -0.1266

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