GENERAL INFO

Title: 000171565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 5 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: -1004.02625989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9938 -2.1951 3.2258 6.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1819 -133.3142 -108.4654 35.6161 -15.6034 -6.3884

JOB |

Energies

Energy Value Units
SCF Done: -1004.02620235 Eh
Zero-point correction 0.314918 Eh
Thermal correction to Energy 0.335712 Eh
Thermal correction to Enthalpy 0.336657 Eh
Thermal correction to Gibbs Free Energy 0.262444 Eh
Sum of electronic and zero-point Energies -1003.711285 Eh
Sum of electronic and thermal Energies -1003.690490 Eh
Sum of electronic and thermal Enthalpies -1003.689546 Eh
Sum of electronic and thermal Free Energies -1003.763759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8301 2.4992 3.2532 6.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9411 -132.1301 -111.7535 37.6891 13.1158 6.4453

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