GENERAL INFO

Title: 000003831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 5 O 6
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: -1344.48847492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1737 -1.6597 -2.4515 4.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3645 -149.5202 -158.9398 3.4284 14.5949 -3.2539

JOB |

Energies

Energy Value Units
SCF Done: -1344.48844994 Eh
Zero-point correction 0.351822 Eh
Thermal correction to Energy 0.376944 Eh
Thermal correction to Enthalpy 0.377888 Eh
Thermal correction to Gibbs Free Energy 0.292510 Eh
Sum of electronic and zero-point Energies -1344.136628 Eh
Sum of electronic and thermal Energies -1344.111506 Eh
Sum of electronic and thermal Enthalpies -1344.110562 Eh
Sum of electronic and thermal Free Energies -1344.195940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1777 0.9585 2.7966 4.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7422 -148.5331 -160.3060 0.8315 -14.1865 -0.6521

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