GENERAL INFO

Title: 000153364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 6 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: -1136.60500288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8740 5.2010 4.4212 7.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1004 -148.5944 -150.5420 7.7931 -12.7524 -6.4556

JOB |

Energies

Energy Value Units
SCF Done: -1136.60501964 Eh
Zero-point correction 0.364887 Eh
Thermal correction to Energy 0.389989 Eh
Thermal correction to Enthalpy 0.390933 Eh
Thermal correction to Gibbs Free Energy 0.306852 Eh
Sum of electronic and zero-point Energies -1136.240132 Eh
Sum of electronic and thermal Energies -1136.215031 Eh
Sum of electronic and thermal Enthalpies -1136.214087 Eh
Sum of electronic and thermal Free Energies -1136.298168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1244 -4.4315 3.6690 7.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7280 -144.1680 -141.5214 9.1271 10.8417 15.5677

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