GENERAL INFO

Title: 000125099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 4 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: -1100.85864303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4341 0.1333 -1.0904 6.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4968 -133.8885 -136.7212 10.3138 4.2941 1.5715

JOB |

Energies

Energy Value Units
SCF Done: -1100.85869652 Eh
Zero-point correction 0.317705 Eh
Thermal correction to Energy 0.339601 Eh
Thermal correction to Enthalpy 0.340545 Eh
Thermal correction to Gibbs Free Energy 0.267387 Eh
Sum of electronic and zero-point Energies -1100.540991 Eh
Sum of electronic and thermal Energies -1100.519096 Eh
Sum of electronic and thermal Enthalpies -1100.518151 Eh
Sum of electronic and thermal Free Energies -1100.591310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4762 0.0119 -0.8156 6.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7056 -132.4534 -137.5155 10.7139 -1.5703 -0.8793

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