GENERAL INFO

Title: 000155909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -873.591283973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0835 -3.7032 -1.3267 5.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4313 -119.5049 -104.8240 -19.2014 7.2868 2.6833

JOB |

Energies

Energy Value Units
SCF Done: -873.591274395 Eh
Zero-point correction 0.295582 Eh
Thermal correction to Energy 0.312847 Eh
Thermal correction to Enthalpy 0.313791 Eh
Thermal correction to Gibbs Free Energy 0.250543 Eh
Sum of electronic and zero-point Energies -873.295693 Eh
Sum of electronic and thermal Energies -873.278428 Eh
Sum of electronic and thermal Enthalpies -873.277484 Eh
Sum of electronic and thermal Free Energies -873.340731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1179 3.6772 -1.2922 5.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7880 -120.1568 -104.9515 -18.5216 -7.3960 -2.9129

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