GENERAL INFO

Title: 000286012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N6O4
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: -1210.23116644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6967 -0.4647 -3.6840 4.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9496 -166.5066 -145.2258 6.6359 -26.3909 1.0981

JOB |

Energies

Energy Value Units
SCF Done: -1210.23111496 Eh
Zero-point correction 0.328650 Eh
Thermal correction to Energy 0.352381 Eh
Thermal correction to Enthalpy 0.353325 Eh
Thermal correction to Gibbs Free Energy 0.273138 Eh
Sum of electronic and zero-point Energies -1209.902465 Eh
Sum of electronic and thermal Energies -1209.878734 Eh
Sum of electronic and thermal Enthalpies -1209.877790 Eh
Sum of electronic and thermal Free Energies -1209.957977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8490 0.2671 -3.5885 4.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6485 -165.9197 -144.1791 11.7591 -26.4337 -4.0387

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