GENERAL INFO

Title: 000154571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -836.169588464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7863 0.3188 1.6347 2.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5367 -106.2680 -112.5065 -8.2635 -2.7416 0.0468

JOB |

Energies

Energy Value Units
SCF Done: -836.169587958 Eh
Zero-point correction 0.278465 Eh
Thermal correction to Energy 0.296663 Eh
Thermal correction to Enthalpy 0.297608 Eh
Thermal correction to Gibbs Free Energy 0.232790 Eh
Sum of electronic and zero-point Energies -835.891123 Eh
Sum of electronic and thermal Energies -835.872925 Eh
Sum of electronic and thermal Enthalpies -835.871980 Eh
Sum of electronic and thermal Free Energies -835.936798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8146 -0.7076 -1.4729 2.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1170 -108.9872 -109.6738 3.1374 -7.1622 -2.5714

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