GENERAL INFO

Title: 000005300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 3 O 7
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: -1003.41003797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8864 2.3832 2.7331 4.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0195 -126.3346 -93.9056 2.3781 -2.1767 3.8723

JOB |

Energies

Energy Value Units
SCF Done: -1003.40998407 Eh
Zero-point correction 0.252445 Eh
Thermal correction to Energy 0.271856 Eh
Thermal correction to Enthalpy 0.272800 Eh
Thermal correction to Gibbs Free Energy 0.203820 Eh
Sum of electronic and zero-point Energies -1003.157539 Eh
Sum of electronic and thermal Energies -1003.138128 Eh
Sum of electronic and thermal Enthalpies -1003.137184 Eh
Sum of electronic and thermal Free Energies -1003.206164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0068 3.0587 -1.8234 4.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2726 -121.0931 -99.0786 -1.0810 -2.4352 -12.8255

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