GENERAL INFO

Title: 000253256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N7O3
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: -957.252676828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9734 -5.2538 0.1589 13.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8795 -113.5734 -107.0049 20.0845 -5.9218 1.8820

JOB |

Energies

Energy Value Units
SCF Done: -957.252668931 Eh
Zero-point correction 0.219053 Eh
Thermal correction to Energy 0.236343 Eh
Thermal correction to Enthalpy 0.237287 Eh
Thermal correction to Gibbs Free Energy 0.172289 Eh
Sum of electronic and zero-point Energies -957.033616 Eh
Sum of electronic and thermal Energies -957.016326 Eh
Sum of electronic and thermal Enthalpies -957.015381 Eh
Sum of electronic and thermal Free Energies -957.080380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9783 5.2452 0.0983 13.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2775 -113.6148 -106.6107 -20.4503 6.3067 1.8915

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