GENERAL INFO

Title: 000195718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 6 O 4
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: -1055.70205330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7409 -5.7940 2.0916 6.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9232 -123.6545 -131.1022 -26.8768 14.9454 5.9419

JOB |

Energies

Energy Value Units
SCF Done: -1055.70204829 Eh
Zero-point correction 0.263937 Eh
Thermal correction to Energy 0.283341 Eh
Thermal correction to Enthalpy 0.284285 Eh
Thermal correction to Gibbs Free Energy 0.215294 Eh
Sum of electronic and zero-point Energies -1055.438112 Eh
Sum of electronic and thermal Energies -1055.418708 Eh
Sum of electronic and thermal Enthalpies -1055.417764 Eh
Sum of electronic and thermal Free Energies -1055.486755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2085 5.9040 -1.4767 6.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5196 -133.6959 -123.8666 -30.5004 2.4049 -3.0529

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