GENERAL INFO

Title: 000259224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N4O3
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: -872.398307612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4646 3.5270 1.4517 4.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4183 -101.6752 -102.7603 -6.8152 3.6260 1.8317

JOB |

Energies

Energy Value Units
SCF Done: -872.398265595 Eh
Zero-point correction 0.269494 Eh
Thermal correction to Energy 0.288947 Eh
Thermal correction to Enthalpy 0.289891 Eh
Thermal correction to Gibbs Free Energy 0.221454 Eh
Sum of electronic and zero-point Energies -872.128772 Eh
Sum of electronic and thermal Energies -872.109319 Eh
Sum of electronic and thermal Enthalpies -872.108374 Eh
Sum of electronic and thermal Free Energies -872.176812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9119 3.7237 -1.7599 4.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6560 -99.0514 -102.9060 1.5185 2.9074 -1.3171

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