GENERAL INFO

Title: 000294611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N6O6
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: -1360.60053037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3994 -0.4577 0.0595 4.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9911 -138.6695 -162.1279 4.6336 5.7619 -10.9954

JOB |

Energies

Energy Value Units
SCF Done: -1360.60043852 Eh
Zero-point correction 0.340240 Eh
Thermal correction to Energy 0.364160 Eh
Thermal correction to Enthalpy 0.365104 Eh
Thermal correction to Gibbs Free Energy 0.283386 Eh
Sum of electronic and zero-point Energies -1360.260199 Eh
Sum of electronic and thermal Energies -1360.236278 Eh
Sum of electronic and thermal Enthalpies -1360.235334 Eh
Sum of electronic and thermal Free Energies -1360.317053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4911 2.6924 -0.3486 4.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8308 -140.3763 -164.8330 2.6980 1.4193 9.4008

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