GENERAL INFO

Title: 000263490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N5O3
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: -961.992860973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3257 -7.8794 0.0065 9.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9626 -110.9346 -117.4070 49.8553 -0.0365 0.0174

JOB |

Energies

Energy Value Units
SCF Done: -961.992851725 Eh
Zero-point correction 0.223750 Eh
Thermal correction to Energy 0.241775 Eh
Thermal correction to Enthalpy 0.242719 Eh
Thermal correction to Gibbs Free Energy 0.174812 Eh
Sum of electronic and zero-point Energies -961.769102 Eh
Sum of electronic and thermal Energies -961.751077 Eh
Sum of electronic and thermal Enthalpies -961.750133 Eh
Sum of electronic and thermal Free Energies -961.818040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4792 -7.7733 0.0029 9.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0625 -113.7559 -117.4068 50.0186 -0.0052 0.0051

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