GENERAL INFO

Title: 000277986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N5O5
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: -1270.52688858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3860 2.0931 0.0343 6.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8733 -152.2845 -150.3716 0.2616 0.7335 -3.9577

JOB |

Energies

Energy Value Units
SCF Done: -1270.52692564 Eh
Zero-point correction 0.369933 Eh
Thermal correction to Energy 0.395383 Eh
Thermal correction to Enthalpy 0.396327 Eh
Thermal correction to Gibbs Free Energy 0.310629 Eh
Sum of electronic and zero-point Energies -1270.156992 Eh
Sum of electronic and thermal Energies -1270.131543 Eh
Sum of electronic and thermal Enthalpies -1270.130599 Eh
Sum of electronic and thermal Free Energies -1270.216297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4136 -1.9062 0.6304 6.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6315 -149.7215 -153.0892 -1.1993 0.3380 3.7023

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