GENERAL INFO

Title: 000289654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5O2
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: -773.971336338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0955 -1.3866 0.1939 3.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3881 -97.3786 -92.5534 -8.3622 0.2934 4.7660

JOB |

Energies

Energy Value Units
SCF Done: -773.971370182 Eh
Zero-point correction 0.228275 Eh
Thermal correction to Energy 0.243672 Eh
Thermal correction to Enthalpy 0.244616 Eh
Thermal correction to Gibbs Free Energy 0.184486 Eh
Sum of electronic and zero-point Energies -773.743095 Eh
Sum of electronic and thermal Energies -773.727699 Eh
Sum of electronic and thermal Enthalpies -773.726754 Eh
Sum of electronic and thermal Free Energies -773.786885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9806 -1.6226 0.1437 3.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7992 -97.1090 -93.6522 -6.5802 2.5246 4.8294

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