GENERAL INFO

Title: 000292884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O3
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: -909.069095998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6001 -0.2162 1.4532 9.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3498 -103.0258 -108.6976 3.9295 -1.1587 -0.2380

JOB |

Energies

Energy Value Units
SCF Done: -909.069105069 Eh
Zero-point correction 0.249553 Eh
Thermal correction to Energy 0.267819 Eh
Thermal correction to Enthalpy 0.268763 Eh
Thermal correction to Gibbs Free Energy 0.201616 Eh
Sum of electronic and zero-point Energies -908.819552 Eh
Sum of electronic and thermal Energies -908.801286 Eh
Sum of electronic and thermal Enthalpies -908.800342 Eh
Sum of electronic and thermal Free Energies -908.867489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6555 -0.2282 -1.0189 9.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0483 -102.9918 -108.7674 -4.0487 0.3835 0.1374

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