GENERAL INFO

Title: 000157235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95121
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: -1136.86808389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3989 -3.8849 0.5087 4.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2579 -125.8769 -126.6807 -10.0306 7.4956 16.8624

JOB |

Energies

Energy Value Units
SCF Done: -1136.86811555 Eh
Zero-point correction 0.299808 Eh
Thermal correction to Energy 0.321356 Eh
Thermal correction to Enthalpy 0.322301 Eh
Thermal correction to Gibbs Free Energy 0.249911 Eh
Sum of electronic and zero-point Energies -1136.568307 Eh
Sum of electronic and thermal Energies -1136.546759 Eh
Sum of electronic and thermal Enthalpies -1136.545815 Eh
Sum of electronic and thermal Free Energies -1136.618205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3373 -4.1282 -0.3855 4.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6718 -132.6747 -125.6165 4.1848 -0.6318 -18.1354

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