GENERAL INFO

Title: 000117589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 4 O 4
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: -873.746773192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 1.1311 -0.0027 1.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9484 -94.7451 -109.3850 -0.0173 -7.0760 -0.0224

JOB |

Energies

Energy Value Units
SCF Done: -873.746568493 Eh
Zero-point correction 0.307087 Eh
Thermal correction to Energy 0.326852 Eh
Thermal correction to Enthalpy 0.327797 Eh
Thermal correction to Gibbs Free Energy 0.256868 Eh
Sum of electronic and zero-point Energies -873.439481 Eh
Sum of electronic and thermal Energies -873.419716 Eh
Sum of electronic and thermal Enthalpies -873.418772 Eh
Sum of electronic and thermal Free Energies -873.489701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 1.1316 -0.0001 1.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9002 -94.7524 -110.4371 0.0078 -6.3327 0.0168

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