GENERAL INFO

Title: 000269791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N4O8
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: -1365.50844308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0006 -8.3512 8.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9894 -182.5987 -168.1603 -24.0020 0.0041 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1365.50841824 Eh
Zero-point correction 0.375319 Eh
Thermal correction to Energy 0.401280 Eh
Thermal correction to Enthalpy 0.402224 Eh
Thermal correction to Gibbs Free Energy 0.315513 Eh
Sum of electronic and zero-point Energies -1365.133099 Eh
Sum of electronic and thermal Energies -1365.107139 Eh
Sum of electronic and thermal Enthalpies -1365.106195 Eh
Sum of electronic and thermal Free Energies -1365.192905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0006 -8.3511 8.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5067 -181.0806 -170.2014 -25.1485 0.0039 -0.0022

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