GENERAL INFO

Title: 000124701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90642
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: -818.510023498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5904 0.9521 -4.3734 4.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9496 -98.4675 -97.6816 -19.2370 0.2102 2.8712

JOB |

Energies

Energy Value Units
SCF Done: -818.510022714 Eh
Zero-point correction 0.291337 Eh
Thermal correction to Energy 0.310916 Eh
Thermal correction to Enthalpy 0.311860 Eh
Thermal correction to Gibbs Free Energy 0.238813 Eh
Sum of electronic and zero-point Energies -818.218686 Eh
Sum of electronic and thermal Energies -818.199107 Eh
Sum of electronic and thermal Enthalpies -818.198162 Eh
Sum of electronic and thermal Free Energies -818.271209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5251 1.4031 -4.2741 4.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8638 -99.0936 -97.4450 -19.1942 -1.5269 2.5783

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