GENERAL INFO

Title: 000122627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 6 O 5
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: -1323.42835515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2548 3.2757 -1.9141 10.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7395 -160.0052 -169.3196 -8.4677 15.0086 -2.2490

JOB |

Energies

Energy Value Units
SCF Done: -1323.42836633 Eh
Zero-point correction 0.340179 Eh
Thermal correction to Energy 0.365542 Eh
Thermal correction to Enthalpy 0.366487 Eh
Thermal correction to Gibbs Free Energy 0.279449 Eh
Sum of electronic and zero-point Energies -1323.088188 Eh
Sum of electronic and thermal Energies -1323.062824 Eh
Sum of electronic and thermal Enthalpies -1323.061880 Eh
Sum of electronic and thermal Free Energies -1323.148917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2390 -3.5637 -1.4208 10.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4568 -159.6741 -169.7394 -10.2264 -14.1601 0.7764

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