GENERAL INFO

Title: 000000427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -872.593391231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2979 1.4905 -1.0629 3.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0136 -99.9322 -100.3520 -4.2342 -3.2572 4.5318

JOB |

Energies

Energy Value Units
SCF Done: -872.593347151 Eh
Zero-point correction 0.284015 Eh
Thermal correction to Energy 0.304202 Eh
Thermal correction to Enthalpy 0.305147 Eh
Thermal correction to Gibbs Free Energy 0.231244 Eh
Sum of electronic and zero-point Energies -872.309333 Eh
Sum of electronic and thermal Energies -872.289145 Eh
Sum of electronic and thermal Enthalpies -872.288201 Eh
Sum of electronic and thermal Free Energies -872.362103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2915 -1.7613 -0.5385 3.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2005 -102.2981 -97.7094 -3.5123 4.9592 -4.0435

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