GENERAL INFO

Title: 000185602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 4 O 3
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: -872.375977990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1876 4.7525 -2.2738 6.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1132 -108.4943 -109.4865 -16.5715 -6.4628 1.9542

JOB |

Energies

Energy Value Units
SCF Done: -872.375985601 Eh
Zero-point correction 0.267253 Eh
Thermal correction to Energy 0.287196 Eh
Thermal correction to Enthalpy 0.288140 Eh
Thermal correction to Gibbs Free Energy 0.217247 Eh
Sum of electronic and zero-point Energies -872.108733 Eh
Sum of electronic and thermal Energies -872.088789 Eh
Sum of electronic and thermal Enthalpies -872.087845 Eh
Sum of electronic and thermal Free Energies -872.158739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3761 5.2695 2.4755 6.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8158 -113.6576 -108.8394 14.0478 -6.7614 -0.9744

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