GENERAL INFO

Title: 000094592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 5 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: -1343.11124916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4199 -3.4245 1.6740 11.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0219 -161.4080 -157.2474 0.2882 -3.9876 -4.7694

JOB |

Energies

Energy Value Units
SCF Done: -1343.11125375 Eh
Zero-point correction 0.324875 Eh
Thermal correction to Energy 0.350611 Eh
Thermal correction to Enthalpy 0.351555 Eh
Thermal correction to Gibbs Free Energy 0.264905 Eh
Sum of electronic and zero-point Energies -1342.786379 Eh
Sum of electronic and thermal Energies -1342.760643 Eh
Sum of electronic and thermal Enthalpies -1342.759699 Eh
Sum of electronic and thermal Free Energies -1342.846348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4910 -3.4832 0.9607 11.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.4774 -154.8361 -163.4564 -1.2718 -1.6276 3.3315

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