GENERAL INFO

Title: 000104795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 6 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: -1094.94049236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3268 2.3004 1.5797 3.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5377 -120.4841 -133.6621 6.6605 1.3008 -9.2576

JOB |

Energies

Energy Value Units
SCF Done: -1094.94046180 Eh
Zero-point correction 0.293718 Eh
Thermal correction to Energy 0.313319 Eh
Thermal correction to Enthalpy 0.314264 Eh
Thermal correction to Gibbs Free Energy 0.244432 Eh
Sum of electronic and zero-point Energies -1094.646744 Eh
Sum of electronic and thermal Energies -1094.627142 Eh
Sum of electronic and thermal Enthalpies -1094.626198 Eh
Sum of electronic and thermal Free Energies -1094.696029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1132 2.3245 -1.8252 3.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9993 -118.5502 -134.6243 -7.2287 3.0492 7.9729

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