GENERAL INFO

Title: 000155638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95923
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: -1116.36752934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0656 -3.2825 -0.3658 7.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9104 -76.7688 -123.2468 -14.2267 -3.8881 4.4433

JOB |

Energies

Energy Value Units
SCF Done: -1116.36754813 Eh
Zero-point correction 0.315838 Eh
Thermal correction to Energy 0.337078 Eh
Thermal correction to Enthalpy 0.338023 Eh
Thermal correction to Gibbs Free Energy 0.265295 Eh
Sum of electronic and zero-point Energies -1116.051710 Eh
Sum of electronic and thermal Energies -1116.030470 Eh
Sum of electronic and thermal Enthalpies -1116.029526 Eh
Sum of electronic and thermal Free Energies -1116.102253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8153 -3.0439 0.1825 7.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3221 -78.3926 -123.2689 16.9948 -3.3533 -3.0036

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