GENERAL INFO

Title: 000135556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1041.97949255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8161 -1.0205 0.7900 1.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5046 -124.9607 -130.2840 7.2215 5.6222 9.2573

JOB |

Energies

Energy Value Units
SCF Done: -1041.97945881 Eh
Zero-point correction 0.313603 Eh
Thermal correction to Energy 0.337132 Eh
Thermal correction to Enthalpy 0.338076 Eh
Thermal correction to Gibbs Free Energy 0.259892 Eh
Sum of electronic and zero-point Energies -1041.665856 Eh
Sum of electronic and thermal Energies -1041.642327 Eh
Sum of electronic and thermal Enthalpies -1041.641383 Eh
Sum of electronic and thermal Free Energies -1041.719567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4624 0.1316 1.4497 1.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1111 -122.2350 -133.4059 7.9501 6.9346 -5.0302

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