GENERAL INFO

Title: 000151717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 4 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: -907.270417018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9480 0.8364 -3.1660 4.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2710 -112.8067 -102.3427 -10.2457 4.9012 -1.2894

JOB |

Energies

Energy Value Units
SCF Done: -907.270408766 Eh
Zero-point correction 0.241330 Eh
Thermal correction to Energy 0.258498 Eh
Thermal correction to Enthalpy 0.259443 Eh
Thermal correction to Gibbs Free Energy 0.195954 Eh
Sum of electronic and zero-point Energies -907.029079 Eh
Sum of electronic and thermal Energies -907.011910 Eh
Sum of electronic and thermal Enthalpies -907.010966 Eh
Sum of electronic and thermal Free Energies -907.074454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9140 -0.2979 3.2912 4.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5774 -111.8760 -102.2901 9.5149 7.3657 -1.6840

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