GENERAL INFO

Title: 000058294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -813.141607087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1612 -3.5884 0.2767 12.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6182 -93.3370 -102.5708 10.3637 8.6598 0.1711

JOB |

Energies

Energy Value Units
SCF Done: -813.141597841 Eh
Zero-point correction 0.253625 Eh
Thermal correction to Energy 0.271125 Eh
Thermal correction to Enthalpy 0.272069 Eh
Thermal correction to Gibbs Free Energy 0.205241 Eh
Sum of electronic and zero-point Energies -812.887973 Eh
Sum of electronic and thermal Energies -812.870473 Eh
Sum of electronic and thermal Enthalpies -812.869529 Eh
Sum of electronic and thermal Free Energies -812.936357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1746 3.3459 1.1930 12.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4392 -92.7006 -101.8376 10.9679 -6.6414 -0.2961

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