GENERAL INFO

Title: 000151428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99425
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: -818.496512844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2432 0.8307 -1.5744 2.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6160 -104.8182 -94.2264 20.0409 -8.4007 6.8769

JOB |

Energies

Energy Value Units
SCF Done: -818.496511263 Eh
Zero-point correction 0.291178 Eh
Thermal correction to Energy 0.310750 Eh
Thermal correction to Enthalpy 0.311694 Eh
Thermal correction to Gibbs Free Energy 0.240602 Eh
Sum of electronic and zero-point Energies -818.205333 Eh
Sum of electronic and thermal Energies -818.185761 Eh
Sum of electronic and thermal Enthalpies -818.184817 Eh
Sum of electronic and thermal Free Energies -818.255909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1776 -0.8140 1.6725 2.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4763 -103.9563 -93.9457 -20.4344 9.6607 6.3058

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