GENERAL INFO

Title: 000284696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N6O5
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: -1133.14208451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6671 2.8438 -1.1277 4.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9820 -111.3636 -128.0468 -8.8894 1.0841 -0.7212

JOB |

Energies

Energy Value Units
SCF Done: -1133.14209217 Eh
Zero-point correction 0.310575 Eh
Thermal correction to Energy 0.333241 Eh
Thermal correction to Enthalpy 0.334185 Eh
Thermal correction to Gibbs Free Energy 0.257325 Eh
Sum of electronic and zero-point Energies -1132.831517 Eh
Sum of electronic and thermal Energies -1132.808851 Eh
Sum of electronic and thermal Enthalpies -1132.807907 Eh
Sum of electronic and thermal Free Energies -1132.884767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9610 2.7703 -0.1808 4.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8253 -116.6087 -125.5023 12.2325 -4.7543 -5.0322

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