GENERAL INFO

Title: 000149099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -1023.77886601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3527 6.5980 -3.4551 8.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1468 -120.0938 -115.4273 -4.3754 -12.9802 -10.0624

JOB |

Energies

Energy Value Units
SCF Done: -1023.77881205 Eh
Zero-point correction 0.300364 Eh
Thermal correction to Energy 0.320612 Eh
Thermal correction to Enthalpy 0.321556 Eh
Thermal correction to Gibbs Free Energy 0.249986 Eh
Sum of electronic and zero-point Energies -1023.478448 Eh
Sum of electronic and thermal Energies -1023.458200 Eh
Sum of electronic and thermal Enthalpies -1023.457256 Eh
Sum of electronic and thermal Free Energies -1023.528826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6059 7.0336 1.9312 8.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0377 -117.6520 -118.4190 1.3594 -14.1955 10.1193

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