GENERAL INFO

Title: 000187111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 5 O 5
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1116.36740480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0962 0.1871 2.2979 5.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4947 -75.4728 -106.2188 -13.4916 -9.6044 9.3381

JOB |

Energies

Energy Value Units
SCF Done: -1116.36743742 Eh
Zero-point correction 0.317203 Eh
Thermal correction to Energy 0.337961 Eh
Thermal correction to Enthalpy 0.338905 Eh
Thermal correction to Gibbs Free Energy 0.268281 Eh
Sum of electronic and zero-point Energies -1116.050234 Eh
Sum of electronic and thermal Energies -1116.029476 Eh
Sum of electronic and thermal Enthalpies -1116.028532 Eh
Sum of electronic and thermal Free Energies -1116.099157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2012 -1.8510 -1.4762 4.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7148 -68.0582 -110.0838 4.0473 5.7529 0.3310

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