GENERAL INFO

Title: 000082717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 4 O 6
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: -1134.73515169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0305 0.1355 2.5682 2.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5117 -122.5673 -131.2061 -7.9572 0.5007 -0.2729

JOB |

Energies

Energy Value Units
SCF Done: -1134.73507432 Eh
Zero-point correction 0.262859 Eh
Thermal correction to Energy 0.285108 Eh
Thermal correction to Enthalpy 0.286053 Eh
Thermal correction to Gibbs Free Energy 0.209995 Eh
Sum of electronic and zero-point Energies -1134.472216 Eh
Sum of electronic and thermal Energies -1134.449966 Eh
Sum of electronic and thermal Enthalpies -1134.449022 Eh
Sum of electronic and thermal Free Energies -1134.525079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0069 -2.5712 2.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3187 -124.7587 -131.3175 10.2368 -0.0023 -0.0039

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