GENERAL INFO

Title: 000058137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35539
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: -851.948221272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6941 2.0197 -1.6933 11.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5390 -125.2643 -126.8094 -14.2154 16.6644 4.8602

JOB |

Energies

Energy Value Units
SCF Done: -851.948217183 Eh
Zero-point correction 0.249103 Eh
Thermal correction to Energy 0.268947 Eh
Thermal correction to Enthalpy 0.269891 Eh
Thermal correction to Gibbs Free Energy 0.198616 Eh
Sum of electronic and zero-point Energies -851.699114 Eh
Sum of electronic and thermal Energies -851.679270 Eh
Sum of electronic and thermal Enthalpies -851.678326 Eh
Sum of electronic and thermal Free Energies -851.749601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6845 2.3132 -1.3507 11.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5012 -129.6590 -121.6783 21.9504 -2.3552 2.3440

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