GENERAL INFO

Title: 000003182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -908.278649349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4682 -0.8283 0.5740 5.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7333 -109.8445 -105.6108 10.3421 -1.3859 0.7629

JOB |

Energies

Energy Value Units
SCF Done: -908.278702451 Eh
Zero-point correction 0.248056 Eh
Thermal correction to Energy 0.265952 Eh
Thermal correction to Enthalpy 0.266897 Eh
Thermal correction to Gibbs Free Energy 0.201390 Eh
Sum of electronic and zero-point Energies -908.030646 Eh
Sum of electronic and thermal Energies -908.012750 Eh
Sum of electronic and thermal Enthalpies -908.011806 Eh
Sum of electronic and thermal Free Energies -908.077313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3986 1.2446 -0.4721 5.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2208 -108.6617 -105.4810 -11.3613 -0.0280 0.1299

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