GENERAL INFO

Title: 000159111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -798.204079451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6505 2.9415 -0.3683 3.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5833 -107.0793 -108.9800 -5.2761 -0.6441 0.7179

JOB |

Energies

Energy Value Units
SCF Done: -798.204078000 Eh
Zero-point correction 0.274813 Eh
Thermal correction to Energy 0.291379 Eh
Thermal correction to Enthalpy 0.292323 Eh
Thermal correction to Gibbs Free Energy 0.231851 Eh
Sum of electronic and zero-point Energies -797.929265 Eh
Sum of electronic and thermal Energies -797.912699 Eh
Sum of electronic and thermal Enthalpies -797.911755 Eh
Sum of electronic and thermal Free Energies -797.972227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6632 2.9429 0.3317 3.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7964 -107.2037 -108.9733 5.7469 -0.6025 -0.7703

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