GENERAL INFO

Title: 000174577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 3 O 5
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: -853.223816940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3616 -2.6758 0.2438 3.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8939 -89.4334 -93.9030 0.4457 4.3784 -10.5828

JOB |

Energies

Energy Value Units
SCF Done: -853.223792019 Eh
Zero-point correction 0.245138 Eh
Thermal correction to Energy 0.263560 Eh
Thermal correction to Enthalpy 0.264504 Eh
Thermal correction to Gibbs Free Energy 0.195071 Eh
Sum of electronic and zero-point Energies -852.978654 Eh
Sum of electronic and thermal Energies -852.960232 Eh
Sum of electronic and thermal Enthalpies -852.959288 Eh
Sum of electronic and thermal Free Energies -853.028721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3831 2.6445 0.4097 3.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5550 -90.1462 -93.3596 0.5941 -5.0838 10.7971

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