GENERAL INFO

Title: 000151475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 5 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: -1079.99394556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0310 -2.5198 -0.1493 2.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1719 -149.8282 -127.2714 -3.4131 -6.0870 -5.5002

JOB |

Energies

Energy Value Units
SCF Done: -1079.99391427 Eh
Zero-point correction 0.324470 Eh
Thermal correction to Energy 0.347008 Eh
Thermal correction to Enthalpy 0.347953 Eh
Thermal correction to Gibbs Free Energy 0.269162 Eh
Sum of electronic and zero-point Energies -1079.669444 Eh
Sum of electronic and thermal Energies -1079.646906 Eh
Sum of electronic and thermal Enthalpies -1079.645962 Eh
Sum of electronic and thermal Free Energies -1079.724752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9047 -1.9315 0.2773 2.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5617 -117.6173 -126.2055 10.3712 -7.8268 -4.5831

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