GENERAL INFO

Title: 000127593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 4 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: -1136.86270281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6291 -3.5245 0.0623 3.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1550 -120.4455 -128.2225 2.1891 10.9432 12.2968

JOB |

Energies

Energy Value Units
SCF Done: -1136.86270748 Eh
Zero-point correction 0.299073 Eh
Thermal correction to Energy 0.320866 Eh
Thermal correction to Enthalpy 0.321810 Eh
Thermal correction to Gibbs Free Energy 0.248873 Eh
Sum of electronic and zero-point Energies -1136.563635 Eh
Sum of electronic and thermal Energies -1136.541841 Eh
Sum of electronic and thermal Enthalpies -1136.540897 Eh
Sum of electronic and thermal Free Energies -1136.613834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9184 -3.0174 0.1958 3.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5557 -117.3883 -130.2131 0.2487 5.4736 14.7828

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