GENERAL INFO

Title: 000073087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 4 O 3
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: -909.192034255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5603 -4.9571 -1.8251 8.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0138 -111.4303 -112.1079 -12.8118 -7.6249 -1.2165

JOB |

Energies

Energy Value Units
SCF Done: -909.192026899 Eh
Zero-point correction 0.256128 Eh
Thermal correction to Energy 0.272892 Eh
Thermal correction to Enthalpy 0.273837 Eh
Thermal correction to Gibbs Free Energy 0.210246 Eh
Sum of electronic and zero-point Energies -908.935899 Eh
Sum of electronic and thermal Energies -908.919134 Eh
Sum of electronic and thermal Enthalpies -908.918190 Eh
Sum of electronic and thermal Free Energies -908.981781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5580 -5.2392 0.6814 8.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0065 -111.5448 -112.0016 13.3498 -3.9534 1.9389

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