GENERAL INFO

Title: 000114738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 4 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: -867.669198362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1613 2.8694 -0.3014 10.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2309 -100.1908 -97.0754 -28.3775 0.9036 0.8660

JOB |

Energies

Energy Value Units
SCF Done: -867.669225544 Eh
Zero-point correction 0.196964 Eh
Thermal correction to Energy 0.211919 Eh
Thermal correction to Enthalpy 0.212863 Eh
Thermal correction to Gibbs Free Energy 0.153023 Eh
Sum of electronic and zero-point Energies -867.472262 Eh
Sum of electronic and thermal Energies -867.457307 Eh
Sum of electronic and thermal Enthalpies -867.456363 Eh
Sum of electronic and thermal Free Energies -867.516203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2385 -2.5680 0.3982 10.5632

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8113 -101.8767 -97.1685 27.9197 -3.2119 1.1526

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