GENERAL INFO

Title: 000104545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3 O 7
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: -1154.47248726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1466 1.0550 0.4929 7.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8115 -135.0799 -124.2309 -8.2140 4.8496 1.7849

JOB |

Energies

Energy Value Units
SCF Done: -1154.47248037 Eh
Zero-point correction 0.253504 Eh
Thermal correction to Energy 0.274938 Eh
Thermal correction to Enthalpy 0.275883 Eh
Thermal correction to Gibbs Free Energy 0.200495 Eh
Sum of electronic and zero-point Energies -1154.218977 Eh
Sum of electronic and thermal Energies -1154.197542 Eh
Sum of electronic and thermal Enthalpies -1154.196598 Eh
Sum of electronic and thermal Free Energies -1154.271986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1956 0.7801 -0.2167 7.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6393 -134.7555 -125.0591 10.1611 2.3475 1.9453

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