GENERAL INFO

Title: 000218659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129384
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: -872.393484334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2843 3.0445 -0.8136 4.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5658 -111.1131 -106.7141 -5.4804 2.7255 0.6588

JOB |

Energies

Energy Value Units
SCF Done: -872.393517046 Eh
Zero-point correction 0.270218 Eh
Thermal correction to Energy 0.288639 Eh
Thermal correction to Enthalpy 0.289583 Eh
Thermal correction to Gibbs Free Energy 0.223649 Eh
Sum of electronic and zero-point Energies -872.123299 Eh
Sum of electronic and thermal Energies -872.104878 Eh
Sum of electronic and thermal Enthalpies -872.103934 Eh
Sum of electronic and thermal Free Energies -872.169868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3999 -2.7991 -1.1507 4.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6383 -111.1842 -106.7581 -4.8486 -3.2939 -1.0541

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