GENERAL INFO

Title: 000178754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 6 O 6
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: -1477.10174032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6788 -7.4443 1.9217 9.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1247 -231.0880 -173.5477 -4.7445 4.2950 3.2708

JOB |

Energies

Energy Value Units
SCF Done: -1477.10177535 Eh
Zero-point correction 0.404798 Eh
Thermal correction to Energy 0.431332 Eh
Thermal correction to Enthalpy 0.432276 Eh
Thermal correction to Gibbs Free Energy 0.347920 Eh
Sum of electronic and zero-point Energies -1476.696978 Eh
Sum of electronic and thermal Energies -1476.670443 Eh
Sum of electronic and thermal Enthalpies -1476.669499 Eh
Sum of electronic and thermal Free Energies -1476.753855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1499 -8.0508 0.1397 9.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3870 -223.7573 -175.6853 -9.9811 15.4122 -21.7288

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