GENERAL INFO

Title: 000150914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 3 O 6
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: -1005.70242365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8432 -0.7122 7.1816 7.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8761 -114.3245 -106.6205 21.1745 13.8118 4.1956

JOB |

Energies

Energy Value Units
SCF Done: -1005.70242503 Eh
Zero-point correction 0.282451 Eh
Thermal correction to Energy 0.304154 Eh
Thermal correction to Enthalpy 0.305098 Eh
Thermal correction to Gibbs Free Energy 0.226069 Eh
Sum of electronic and zero-point Energies -1005.419974 Eh
Sum of electronic and thermal Energies -1005.398271 Eh
Sum of electronic and thermal Enthalpies -1005.397327 Eh
Sum of electronic and thermal Free Energies -1005.476356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7772 -2.9191 6.6183 7.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0838 -116.3044 -105.7991 15.5956 20.2857 2.0880

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