GENERAL INFO

Title: 000037546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 5 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: -967.624373933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0399 0.0319 1.2811 1.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0316 -123.8818 -126.8284 8.3480 10.0703 -5.1667

JOB |

Energies

Energy Value Units
SCF Done: -967.624387471 Eh
Zero-point correction 0.309157 Eh
Thermal correction to Energy 0.329525 Eh
Thermal correction to Enthalpy 0.330470 Eh
Thermal correction to Gibbs Free Energy 0.257013 Eh
Sum of electronic and zero-point Energies -967.315231 Eh
Sum of electronic and thermal Energies -967.294862 Eh
Sum of electronic and thermal Enthalpies -967.293918 Eh
Sum of electronic and thermal Free Energies -967.367374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0151 -0.2024 -1.2851 1.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3240 -122.0874 -129.1564 -6.2877 11.8662 4.4531

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