GENERAL INFO

Title: 000284695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179727
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: -1133.15008497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4666 0.8356 -0.8442 8.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3058 -129.7656 -135.7976 25.0475 -9.6916 -0.0159

JOB |

Energies

Energy Value Units
SCF Done: -1133.15009610 Eh
Zero-point correction 0.310974 Eh
Thermal correction to Energy 0.333498 Eh
Thermal correction to Enthalpy 0.334443 Eh
Thermal correction to Gibbs Free Energy 0.258372 Eh
Sum of electronic and zero-point Energies -1132.839123 Eh
Sum of electronic and thermal Energies -1132.816598 Eh
Sum of electronic and thermal Enthalpies -1132.815654 Eh
Sum of electronic and thermal Free Energies -1132.891724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4427 -0.5110 -1.2470 8.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1893 -129.2910 -136.2832 23.6771 12.7131 0.6781

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