GENERAL INFO

Title: 000006020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 6 O 3
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: -1020.94897797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2469 1.4516 -2.3459 3.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6732 -124.5674 -123.7474 2.5661 -9.9871 -3.6483

JOB |

Energies

Energy Value Units
SCF Done: -1020.94901824 Eh
Zero-point correction 0.310822 Eh
Thermal correction to Energy 0.331218 Eh
Thermal correction to Enthalpy 0.332162 Eh
Thermal correction to Gibbs Free Energy 0.261409 Eh
Sum of electronic and zero-point Energies -1020.638196 Eh
Sum of electronic and thermal Energies -1020.617800 Eh
Sum of electronic and thermal Enthalpies -1020.616856 Eh
Sum of electronic and thermal Free Energies -1020.687609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3034 -0.8662 2.5910 3.0270

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9573 -126.3580 -122.2642 0.3332 10.8617 -2.5518

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