GENERAL INFO

Title: 000042616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1290.37509890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.0002 -0.0014 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0411 -134.4233 -156.6800 13.4331 -1.4198 -1.7845

JOB |

Energies

Energy Value Units
SCF Done: -1290.37515153 Eh
Zero-point correction 0.353078 Eh
Thermal correction to Energy 0.380620 Eh
Thermal correction to Enthalpy 0.381565 Eh
Thermal correction to Gibbs Free Energy 0.291421 Eh
Sum of electronic and zero-point Energies -1290.022074 Eh
Sum of electronic and thermal Energies -1289.994531 Eh
Sum of electronic and thermal Enthalpies -1289.993587 Eh
Sum of electronic and thermal Free Energies -1290.083731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 0.0005 0.0013 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5073 -138.9572 -153.6789 -10.9332 5.6088 -7.4625

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