GENERAL INFO

Title: 000072719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 7 O 3
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: -845.486321241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3544 0.5273 0.1505 1.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2773 -99.0326 -86.4504 -2.6693 -3.6425 -0.9128

JOB |

Energies

Energy Value Units
SCF Done: -845.486318894 Eh
Zero-point correction 0.250227 Eh
Thermal correction to Energy 0.267124 Eh
Thermal correction to Enthalpy 0.268069 Eh
Thermal correction to Gibbs Free Energy 0.206963 Eh
Sum of electronic and zero-point Energies -845.236092 Eh
Sum of electronic and thermal Energies -845.219194 Eh
Sum of electronic and thermal Enthalpies -845.218250 Eh
Sum of electronic and thermal Free Energies -845.279356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4371 0.2288 0.1351 1.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9010 -101.5868 -87.1018 -3.0241 3.1693 -3.3628

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