GENERAL INFO

Title: 000151275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 5 O 2
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: -660.967342690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3240 1.0991 2.6446 6.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9330 -81.4936 -70.2307 2.0424 6.2666 2.7814

JOB |

Energies

Energy Value Units
SCF Done: -660.967344492 Eh
Zero-point correction 0.229764 Eh
Thermal correction to Energy 0.245539 Eh
Thermal correction to Enthalpy 0.246483 Eh
Thermal correction to Gibbs Free Energy 0.184789 Eh
Sum of electronic and zero-point Energies -660.737581 Eh
Sum of electronic and thermal Energies -660.721806 Eh
Sum of electronic and thermal Enthalpies -660.720861 Eh
Sum of electronic and thermal Free Energies -660.782555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3005 1.5963 -2.4385 6.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5503 -81.0031 -71.1022 -2.1755 6.5023 -3.6072

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