GENERAL INFO

Title: 000127002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 4 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: -1251.16577667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2659 -1.3728 -2.5408 2.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4528 -152.2607 -154.9837 -13.4623 -18.6642 -3.3771

JOB |

Energies

Energy Value Units
SCF Done: -1251.16577415 Eh
Zero-point correction 0.329692 Eh
Thermal correction to Energy 0.353599 Eh
Thermal correction to Enthalpy 0.354543 Eh
Thermal correction to Gibbs Free Energy 0.275598 Eh
Sum of electronic and zero-point Energies -1250.836083 Eh
Sum of electronic and thermal Energies -1250.812175 Eh
Sum of electronic and thermal Enthalpies -1250.811231 Eh
Sum of electronic and thermal Free Energies -1250.890177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3994 1.6202 2.3711 2.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4825 -153.6189 -155.3563 13.3313 14.7207 -4.3958

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