GENERAL INFO

Title: 000004375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -740.548404681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5518 -4.4595 -0.0887 5.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1462 -89.7453 -103.5906 -5.6396 -0.1392 0.2959

JOB |

Energies

Energy Value Units
SCF Done: -740.548414747 Eh
Zero-point correction 0.216536 Eh
Thermal correction to Energy 0.230085 Eh
Thermal correction to Enthalpy 0.231029 Eh
Thermal correction to Gibbs Free Energy 0.176057 Eh
Sum of electronic and zero-point Energies -740.331879 Eh
Sum of electronic and thermal Energies -740.318330 Eh
Sum of electronic and thermal Enthalpies -740.317386 Eh
Sum of electronic and thermal Free Energies -740.372358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6008 4.4210 0.0008 5.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2463 -89.5471 -103.5970 5.0671 -0.0029 0.0011

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