GENERAL INFO

Title: 000131366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 6 O 4
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: -1169.67071358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2274 -4.2574 -0.8538 4.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5293 -146.6374 -124.3959 4.0430 5.5850 11.8983

JOB |

Energies

Energy Value Units
SCF Done: -1169.67072450 Eh
Zero-point correction 0.276139 Eh
Thermal correction to Energy 0.298970 Eh
Thermal correction to Enthalpy 0.299915 Eh
Thermal correction to Gibbs Free Energy 0.223250 Eh
Sum of electronic and zero-point Energies -1169.394585 Eh
Sum of electronic and thermal Energies -1169.371754 Eh
Sum of electronic and thermal Enthalpies -1169.370810 Eh
Sum of electronic and thermal Free Energies -1169.447475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4268 -4.2627 -0.3899 4.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2490 -137.9681 -132.6643 -6.1152 4.2655 -15.8131

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