GENERAL INFO

Title: 000296462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4O5
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: -1214.11683532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7053 4.7426 2.5047 6.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4707 -166.6700 -138.9211 -23.0113 10.7113 4.2899

JOB |

Energies

Energy Value Units
SCF Done: -1214.11682922 Eh
Zero-point correction 0.330188 Eh
Thermal correction to Energy 0.352854 Eh
Thermal correction to Enthalpy 0.353799 Eh
Thermal correction to Gibbs Free Energy 0.274713 Eh
Sum of electronic and zero-point Energies -1213.786642 Eh
Sum of electronic and thermal Energies -1213.763975 Eh
Sum of electronic and thermal Enthalpies -1213.763031 Eh
Sum of electronic and thermal Free Energies -1213.842116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6541 -4.8963 2.2506 6.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1453 -165.6459 -139.3265 -24.0521 -11.5799 -5.2072

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