GENERAL INFO

Title: 000010320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7692
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: -815.559538447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6585 0.2595 -2.2632 8.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6627 -97.3673 -108.6968 -16.5131 5.5464 -1.2355

JOB |

Energies

Energy Value Units
SCF Done: -815.559557694 Eh
Zero-point correction 0.216658 Eh
Thermal correction to Energy 0.232157 Eh
Thermal correction to Enthalpy 0.233101 Eh
Thermal correction to Gibbs Free Energy 0.171456 Eh
Sum of electronic and zero-point Energies -815.342899 Eh
Sum of electronic and thermal Energies -815.327401 Eh
Sum of electronic and thermal Enthalpies -815.326457 Eh
Sum of electronic and thermal Free Energies -815.388102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6024 0.9170 2.3044 8.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7054 -97.5249 -108.7368 17.6851 -0.6105 -1.6771

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