GENERAL INFO

Title: 000228967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N7O4
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: -1070.40765340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1145 0.4174 1.2172 9.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3651 -126.3014 -123.3458 -28.4591 3.7432 5.7526

JOB |

Energies

Energy Value Units
SCF Done: -1070.40766359 Eh
Zero-point correction 0.229791 Eh
Thermal correction to Energy 0.246778 Eh
Thermal correction to Enthalpy 0.247722 Eh
Thermal correction to Gibbs Free Energy 0.184236 Eh
Sum of electronic and zero-point Energies -1070.177872 Eh
Sum of electronic and thermal Energies -1070.160886 Eh
Sum of electronic and thermal Enthalpies -1070.159942 Eh
Sum of electronic and thermal Free Energies -1070.223428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9942 0.0616 -1.9595 9.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3920 -130.9654 -120.9388 28.4289 -9.0995 -0.5545

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