GENERAL INFO

Title: 000059275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37789
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: -740.489243726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7748 3.0950 0.0601 4.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8865 -87.7068 -106.8556 8.8312 0.3269 0.4383

JOB |

Energies

Energy Value Units
SCF Done: -740.489242125 Eh
Zero-point correction 0.214244 Eh
Thermal correction to Energy 0.227842 Eh
Thermal correction to Enthalpy 0.228786 Eh
Thermal correction to Gibbs Free Energy 0.173359 Eh
Sum of electronic and zero-point Energies -740.274999 Eh
Sum of electronic and thermal Energies -740.261401 Eh
Sum of electronic and thermal Enthalpies -740.260456 Eh
Sum of electronic and thermal Free Energies -740.315883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8036 -3.0695 0.0047 4.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4051 -87.9909 -106.8656 -8.1600 0.0307 0.0575

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