GENERAL INFO

Title: 000181641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 5 O 6
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: -1153.06975330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5025 3.3887 -4.5027 12.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4133 -132.7770 -119.4993 -0.2113 -5.4731 17.8176

JOB |

Energies

Energy Value Units
SCF Done: -1153.06970168 Eh
Zero-point correction 0.300598 Eh
Thermal correction to Energy 0.322774 Eh
Thermal correction to Enthalpy 0.323718 Eh
Thermal correction to Gibbs Free Energy 0.249267 Eh
Sum of electronic and zero-point Energies -1152.769103 Eh
Sum of electronic and thermal Energies -1152.746928 Eh
Sum of electronic and thermal Enthalpies -1152.745984 Eh
Sum of electronic and thermal Free Energies -1152.820435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2344 0.7244 -3.7234 12.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4197 -121.3389 -129.6858 -3.8419 -1.8385 18.0278

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