GENERAL INFO

Title: 000049116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 5 O 2
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: -1043.90470751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9733 -0.8854 -0.2702 5.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1300 -112.9171 -137.9252 6.3424 -7.5858 -3.9671

JOB |

Energies

Energy Value Units
SCF Done: -1043.90467022 Eh
Zero-point correction 0.330797 Eh
Thermal correction to Energy 0.354072 Eh
Thermal correction to Enthalpy 0.355017 Eh
Thermal correction to Gibbs Free Energy 0.275102 Eh
Sum of electronic and zero-point Energies -1043.573873 Eh
Sum of electronic and thermal Energies -1043.550598 Eh
Sum of electronic and thermal Enthalpies -1043.549654 Eh
Sum of electronic and thermal Free Energies -1043.629568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7172 -1.6752 0.7339 5.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5631 -109.0290 -139.2544 -8.1086 -4.5778 0.2135

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