GENERAL INFO

Title: 000029269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 3 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: -818.488768002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9511 -1.4841 -0.0039 2.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3439 -85.4600 -99.4662 -10.7311 -10.3794 -2.4759

JOB |

Energies

Energy Value Units
SCF Done: -818.488778914 Eh
Zero-point correction 0.290733 Eh
Thermal correction to Energy 0.310383 Eh
Thermal correction to Enthalpy 0.311327 Eh
Thermal correction to Gibbs Free Energy 0.238760 Eh
Sum of electronic and zero-point Energies -818.198046 Eh
Sum of electronic and thermal Energies -818.178396 Eh
Sum of electronic and thermal Enthalpies -818.177452 Eh
Sum of electronic and thermal Free Energies -818.250019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9140 -1.5315 0.0214 2.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7967 -85.9645 -99.6080 11.3286 -10.4879 2.7792

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