GENERAL INFO

Title: 000130775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 4 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: -1097.74874121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4660 6.3534 -0.6110 7.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4353 -130.2038 -126.3318 -27.7445 26.2995 2.3960

JOB |

Energies

Energy Value Units
SCF Done: -1097.74874522 Eh
Zero-point correction 0.284856 Eh
Thermal correction to Energy 0.305176 Eh
Thermal correction to Enthalpy 0.306120 Eh
Thermal correction to Gibbs Free Energy 0.235077 Eh
Sum of electronic and zero-point Energies -1097.463889 Eh
Sum of electronic and thermal Energies -1097.443569 Eh
Sum of electronic and thermal Enthalpies -1097.442625 Eh
Sum of electronic and thermal Free Energies -1097.513668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9711 -2.2356 -5.5656 7.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3073 -129.7466 -126.9661 31.9276 21.1053 -0.3446

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