GENERAL INFO

Title: 000056292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 4 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: -644.941668920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0553 -0.0147 -0.0393 0.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4754 -75.5572 -89.0016 1.0953 -13.1450 3.7364

JOB |

Energies

Energy Value Units
SCF Done: -644.941637003 Eh
Zero-point correction 0.241889 Eh
Thermal correction to Energy 0.257902 Eh
Thermal correction to Enthalpy 0.258846 Eh
Thermal correction to Gibbs Free Energy 0.196024 Eh
Sum of electronic and zero-point Energies -644.699748 Eh
Sum of electronic and thermal Energies -644.683735 Eh
Sum of electronic and thermal Enthalpies -644.682791 Eh
Sum of electronic and thermal Free Energies -644.745613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0565 0.0263 0.0312 0.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0023 -74.9497 -90.0915 2.9990 12.1856 -1.9875

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