GENERAL INFO

Title: 000229434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N5O3
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: -771.857598535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6396 -4.7548 -1.1166 6.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5436 -101.0911 -96.2541 -2.7279 -5.0781 -9.9783

JOB |

Energies

Energy Value Units
SCF Done: -771.857589658 Eh
Zero-point correction 0.196686 Eh
Thermal correction to Energy 0.212137 Eh
Thermal correction to Enthalpy 0.213081 Eh
Thermal correction to Gibbs Free Energy 0.152908 Eh
Sum of electronic and zero-point Energies -771.660904 Eh
Sum of electronic and thermal Energies -771.645453 Eh
Sum of electronic and thermal Enthalpies -771.644508 Eh
Sum of electronic and thermal Free Energies -771.704681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6036 -5.2361 -2.2322 6.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6226 -101.3651 -87.6137 -9.4970 -15.7397 -5.7261

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