GENERAL INFO

Title: 000273236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O8
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: -1362.03937386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2931 -0.9991 0.3689 9.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3524 -165.8993 -151.5342 8.9321 6.0115 -13.4996

JOB |

Energies

Energy Value Units
SCF Done: -1362.03935802 Eh
Zero-point correction 0.305723 Eh
Thermal correction to Energy 0.329738 Eh
Thermal correction to Enthalpy 0.330683 Eh
Thermal correction to Gibbs Free Energy 0.248821 Eh
Sum of electronic and zero-point Energies -1361.733635 Eh
Sum of electronic and thermal Energies -1361.709620 Eh
Sum of electronic and thermal Enthalpies -1361.708676 Eh
Sum of electronic and thermal Free Energies -1361.790537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3342 -0.4894 0.3677 9.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7648 -173.0748 -144.7161 9.8672 -3.7186 6.1137

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