GENERAL INFO

Title: 000004968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 5 O 5
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: -1270.65428723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1580 -2.5074 -4.3221 7.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5341 -162.9602 -152.9422 -12.8680 -20.9327 5.9019

JOB |

Energies

Energy Value Units
SCF Done: -1270.65423382 Eh
Zero-point correction 0.372495 Eh
Thermal correction to Energy 0.397590 Eh
Thermal correction to Enthalpy 0.398534 Eh
Thermal correction to Gibbs Free Energy 0.310810 Eh
Sum of electronic and zero-point Energies -1270.281739 Eh
Sum of electronic and thermal Energies -1270.256644 Eh
Sum of electronic and thermal Enthalpies -1270.255700 Eh
Sum of electronic and thermal Free Energies -1270.343424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5517 3.0147 -3.4150 7.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4994 -160.3505 -151.7489 -15.8740 18.5485 -8.8640

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