GENERAL INFO

Title: 000068793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 4 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: -986.789068228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5918 -1.6966 1.4700 4.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9990 -122.0823 -131.3149 9.7911 -12.4043 -1.6621

JOB |

Energies

Energy Value Units
SCF Done: -986.789033897 Eh
Zero-point correction 0.306201 Eh
Thermal correction to Energy 0.325906 Eh
Thermal correction to Enthalpy 0.326850 Eh
Thermal correction to Gibbs Free Energy 0.254045 Eh
Sum of electronic and zero-point Energies -986.482833 Eh
Sum of electronic and thermal Energies -986.463128 Eh
Sum of electronic and thermal Enthalpies -986.462184 Eh
Sum of electronic and thermal Free Energies -986.534989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8359 1.2031 -1.3318 4.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6567 -122.0906 -127.9804 -13.3027 18.1243 -4.2884

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