GENERAL INFO

Title: 000000170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1094.71384681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2266 -5.0926 -7.3816 8.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9686 -133.3844 -125.3332 44.8671 31.2267 1.0661

JOB |

Energies

Energy Value Units
SCF Done: -1094.71383755 Eh
Zero-point correction 0.277757 Eh
Thermal correction to Energy 0.298455 Eh
Thermal correction to Enthalpy 0.299399 Eh
Thermal correction to Gibbs Free Energy 0.226004 Eh
Sum of electronic and zero-point Energies -1094.436081 Eh
Sum of electronic and thermal Energies -1094.415383 Eh
Sum of electronic and thermal Enthalpies -1094.414438 Eh
Sum of electronic and thermal Free Energies -1094.487834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5725 8.7035 2.0974 8.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2380 -122.5654 -129.4333 -49.0202 7.5933 4.5962

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