GENERAL INFO

Title: 000253638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O6
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: -1211.94692412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0978 9.4543 0.3476 13.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9869 -136.4488 -143.6832 32.1302 -5.4837 3.4951

JOB |

Energies

Energy Value Units
SCF Done: -1211.94699672 Eh
Zero-point correction 0.299506 Eh
Thermal correction to Energy 0.321537 Eh
Thermal correction to Enthalpy 0.322481 Eh
Thermal correction to Gibbs Free Energy 0.244527 Eh
Sum of electronic and zero-point Energies -1211.647490 Eh
Sum of electronic and thermal Energies -1211.625460 Eh
Sum of electronic and thermal Enthalpies -1211.624516 Eh
Sum of electronic and thermal Free Energies -1211.702470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7880 7.1893 0.9138 13.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6781 -125.5693 -142.6230 -18.2650 -5.5614 4.3706

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