GENERAL INFO

Title: 000278612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N4O8
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: -1401.29988541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4364 -1.8344 0.6572 9.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9510 -169.2300 -149.6700 9.4790 6.7703 -4.3499

JOB |

Energies

Energy Value Units
SCF Done: -1401.29990988 Eh
Zero-point correction 0.333427 Eh
Thermal correction to Energy 0.359639 Eh
Thermal correction to Enthalpy 0.360584 Eh
Thermal correction to Gibbs Free Energy 0.272093 Eh
Sum of electronic and zero-point Energies -1400.966483 Eh
Sum of electronic and thermal Energies -1400.940271 Eh
Sum of electronic and thermal Enthalpies -1400.939326 Eh
Sum of electronic and thermal Free Energies -1401.027817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5358 -0.7684 -1.1480 9.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4362 -172.2295 -149.4095 -12.6991 6.8073 3.6996

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