GENERAL INFO

Title: 000134127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67963
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: -1080.15220067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6716 -1.5056 -2.3551 2.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7158 -141.5919 -126.5576 5.4517 -0.9424 5.7875

JOB |

Energies

Energy Value Units
SCF Done: -1080.15228058 Eh
Zero-point correction 0.327098 Eh
Thermal correction to Energy 0.349236 Eh
Thermal correction to Enthalpy 0.350180 Eh
Thermal correction to Gibbs Free Energy 0.273984 Eh
Sum of electronic and zero-point Energies -1079.825182 Eh
Sum of electronic and thermal Energies -1079.803044 Eh
Sum of electronic and thermal Enthalpies -1079.802100 Eh
Sum of electronic and thermal Free Energies -1079.878297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5587 1.7374 -2.2208 2.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2430 -140.1611 -128.2897 5.1196 1.5031 -7.5854

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