GENERAL INFO

Title: 000047157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 4 O 1
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: -873.011881249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3684 1.1462 -3.2484 4.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7990 -121.6978 -109.2798 -5.7332 14.7936 2.9336

JOB |

Energies

Energy Value Units
SCF Done: -873.011835614 Eh
Zero-point correction 0.262367 Eh
Thermal correction to Energy 0.279712 Eh
Thermal correction to Enthalpy 0.280656 Eh
Thermal correction to Gibbs Free Energy 0.214364 Eh
Sum of electronic and zero-point Energies -872.749469 Eh
Sum of electronic and thermal Energies -872.732123 Eh
Sum of electronic and thermal Enthalpies -872.731179 Eh
Sum of electronic and thermal Free Energies -872.797471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2576 -3.2017 1.4582 4.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5503 -107.8972 -121.5678 -14.6927 7.8641 1.0941

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