GENERAL INFO

Title: 000053053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 4 O 3
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: -913.861512818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7542 3.4498 1.7267 5.3830

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3401 -122.6065 -115.7418 8.9970 5.5949 0.0553

JOB |

Energies

Energy Value Units
SCF Done: -913.861520761 Eh
Zero-point correction 0.341070 Eh
Thermal correction to Energy 0.362632 Eh
Thermal correction to Enthalpy 0.363576 Eh
Thermal correction to Gibbs Free Energy 0.286680 Eh
Sum of electronic and zero-point Energies -913.520451 Eh
Sum of electronic and thermal Energies -913.498889 Eh
Sum of electronic and thermal Enthalpies -913.497945 Eh
Sum of electronic and thermal Free Energies -913.574841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7151 -3.8586 0.5362 5.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6863 -122.1866 -116.0045 10.8710 -2.1620 -2.7886

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