GENERAL INFO

Title: 000276271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O
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: -740.563746891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4964 -3.4022 0.0525 7.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3447 -89.3302 -105.0375 -12.4248 -0.7240 -1.9076

JOB |

Energies

Energy Value Units
SCF Done: -740.563759555 Eh
Zero-point correction 0.217410 Eh
Thermal correction to Energy 0.230951 Eh
Thermal correction to Enthalpy 0.231895 Eh
Thermal correction to Gibbs Free Energy 0.178125 Eh
Sum of electronic and zero-point Energies -740.346349 Eh
Sum of electronic and thermal Energies -740.332808 Eh
Sum of electronic and thermal Enthalpies -740.331864 Eh
Sum of electronic and thermal Free Energies -740.385634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5733 -3.2501 0.1019 7.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2886 -88.7420 -104.9913 -13.0086 -0.6377 -2.0368

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