GENERAL INFO

Title: 000002235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 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: -926.443733136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3745 1.2548 2.6256 2.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8069 -104.5947 -113.4200 5.2732 7.8493 -4.0229

JOB |

Energies

Energy Value Units
SCF Done: -926.443788538 Eh
Zero-point correction 0.268873 Eh
Thermal correction to Energy 0.285766 Eh
Thermal correction to Enthalpy 0.286710 Eh
Thermal correction to Gibbs Free Energy 0.223932 Eh
Sum of electronic and zero-point Energies -926.174915 Eh
Sum of electronic and thermal Energies -926.158022 Eh
Sum of electronic and thermal Enthalpies -926.157078 Eh
Sum of electronic and thermal Free Energies -926.219857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6063 1.8066 2.2311 2.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0826 -106.2849 -110.3124 6.8793 6.3690 -4.8434

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