GENERAL INFO

Title: 000097693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1016.44454662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2861 5.7212 -0.9726 7.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6810 -102.5252 -120.1816 -23.7785 -0.2030 -8.3763

JOB |

Energies

Energy Value Units
SCF Done: -1016.44454431 Eh
Zero-point correction 0.235468 Eh
Thermal correction to Energy 0.254040 Eh
Thermal correction to Enthalpy 0.254984 Eh
Thermal correction to Gibbs Free Energy 0.185004 Eh
Sum of electronic and zero-point Energies -1016.209077 Eh
Sum of electronic and thermal Energies -1016.190504 Eh
Sum of electronic and thermal Enthalpies -1016.189560 Eh
Sum of electronic and thermal Free Energies -1016.259540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1914 5.8664 0.5057 7.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1268 -100.6281 -123.3148 -24.9476 -5.8780 -4.4625

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