GENERAL INFO

Title: 000001761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1132.96117294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0215 0.7202 1.2055 1.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7471 -120.4878 -142.6795 0.6278 -12.5085 8.3160

JOB |

Energies

Energy Value Units
SCF Done: -1132.96122934 Eh
Zero-point correction 0.299501 Eh
Thermal correction to Energy 0.320001 Eh
Thermal correction to Enthalpy 0.320945 Eh
Thermal correction to Gibbs Free Energy 0.247777 Eh
Sum of electronic and zero-point Energies -1132.661728 Eh
Sum of electronic and thermal Energies -1132.641228 Eh
Sum of electronic and thermal Enthalpies -1132.640284 Eh
Sum of electronic and thermal Free Energies -1132.713453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4281 1.2719 -0.4143 1.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9539 -117.8887 -138.2750 4.0883 -12.4226 5.6345

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