GENERAL INFO

Title: 000096777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1322.28748646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2669 -0.8396 0.7835 1.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4476 -129.7955 -156.0945 6.1543 3.8088 -4.9886

JOB |

Energies

Energy Value Units
SCF Done: -1322.28745936 Eh
Zero-point correction 0.321151 Eh
Thermal correction to Energy 0.344374 Eh
Thermal correction to Enthalpy 0.345318 Eh
Thermal correction to Gibbs Free Energy 0.265358 Eh
Sum of electronic and zero-point Energies -1321.966308 Eh
Sum of electronic and thermal Energies -1321.943086 Eh
Sum of electronic and thermal Enthalpies -1321.942141 Eh
Sum of electronic and thermal Free Energies -1322.022101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3414 -0.5779 -0.8870 1.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5014 -128.9706 -155.9223 5.2836 2.1419 3.0904

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