GENERAL INFO

Title: 000152625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1039.50052081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6808 -1.3217 3.0589 11.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5703 -130.9671 -119.4765 23.4044 -3.8151 6.1099

JOB |

Energies

Energy Value Units
SCF Done: -1039.50051194 Eh
Zero-point correction 0.272830 Eh
Thermal correction to Energy 0.293370 Eh
Thermal correction to Enthalpy 0.294315 Eh
Thermal correction to Gibbs Free Energy 0.219364 Eh
Sum of electronic and zero-point Energies -1039.227682 Eh
Sum of electronic and thermal Energies -1039.207141 Eh
Sum of electronic and thermal Enthalpies -1039.206197 Eh
Sum of electronic and thermal Free Energies -1039.281148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6939 1.3349 -3.0063 11.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7352 -132.1108 -118.9376 -24.0152 1.9216 5.5006

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