GENERAL INFO

Title: 000121343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1289.33217107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4210 -2.5201 2.0887 3.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1420 -140.9007 -153.7603 -19.6712 -19.5823 -5.9066

JOB |

Energies

Energy Value Units
SCF Done: -1289.33216800 Eh
Zero-point correction 0.335650 Eh
Thermal correction to Energy 0.361030 Eh
Thermal correction to Enthalpy 0.361975 Eh
Thermal correction to Gibbs Free Energy 0.278509 Eh
Sum of electronic and zero-point Energies -1288.996518 Eh
Sum of electronic and thermal Energies -1288.971138 Eh
Sum of electronic and thermal Enthalpies -1288.970193 Eh
Sum of electronic and thermal Free Energies -1289.053659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8720 -0.4667 2.0687 3.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2259 -172.4065 -151.9961 -6.6757 -8.2739 -17.9114

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