GENERAL INFO

Title: 000274756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N3O
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: -816.551799408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1419 7.5622 -1.2175 9.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8177 -116.9029 -104.8451 17.5993 2.5697 7.2012

JOB |

Energies

Energy Value Units
SCF Done: -816.551766054 Eh
Zero-point correction 0.223766 Eh
Thermal correction to Energy 0.238933 Eh
Thermal correction to Enthalpy 0.239877 Eh
Thermal correction to Gibbs Free Energy 0.179860 Eh
Sum of electronic and zero-point Energies -816.328000 Eh
Sum of electronic and thermal Energies -816.312833 Eh
Sum of electronic and thermal Enthalpies -816.311889 Eh
Sum of electronic and thermal Free Energies -816.371906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3875 8.1102 0.2896 9.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1739 -121.5358 -105.0755 -17.2619 5.0188 -3.7479

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