GENERAL INFO

Title: 000025705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 5
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: -852.052591371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4189 -0.0001 1.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7930 -110.8110 -122.4688 0.0102 5.1279 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -852.052594387 Eh
Zero-point correction 0.256419 Eh
Thermal correction to Energy 0.272116 Eh
Thermal correction to Enthalpy 0.273061 Eh
Thermal correction to Gibbs Free Energy 0.211452 Eh
Sum of electronic and zero-point Energies -851.796176 Eh
Sum of electronic and thermal Energies -851.780478 Eh
Sum of electronic and thermal Enthalpies -851.779534 Eh
Sum of electronic and thermal Free Energies -851.841142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -1.4190 0.0000 1.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5610 -110.8904 -122.7002 0.0029 4.4537 -0.0021

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