GENERAL INFO

Title: 000132459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 5 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: -1117.58547868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3855 -4.6453 -5.7063 7.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1471 -129.6862 -139.6530 11.6778 14.8415 2.3352

JOB |

Energies

Energy Value Units
SCF Done: -1117.58537458 Eh
Zero-point correction 0.302847 Eh
Thermal correction to Energy 0.321914 Eh
Thermal correction to Enthalpy 0.322858 Eh
Thermal correction to Gibbs Free Energy 0.254132 Eh
Sum of electronic and zero-point Energies -1117.282527 Eh
Sum of electronic and thermal Energies -1117.263461 Eh
Sum of electronic and thermal Enthalpies -1117.262517 Eh
Sum of electronic and thermal Free Energies -1117.331242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5112 -4.5589 4.7903 7.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4069 -125.2115 -142.3069 7.4878 12.3821 -5.6376

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