GENERAL INFO

Title: 000148343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 5 O 2
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: -773.988776318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3926 -3.9255 1.7088 4.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0442 -94.1218 -101.6243 6.2180 6.4220 7.4913

JOB |

Energies

Energy Value Units
SCF Done: -773.988827888 Eh
Zero-point correction 0.229691 Eh
Thermal correction to Energy 0.244284 Eh
Thermal correction to Enthalpy 0.245228 Eh
Thermal correction to Gibbs Free Energy 0.187516 Eh
Sum of electronic and zero-point Energies -773.759137 Eh
Sum of electronic and thermal Energies -773.744544 Eh
Sum of electronic and thermal Enthalpies -773.743600 Eh
Sum of electronic and thermal Free Energies -773.801312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4426 -4.1004 -1.2131 4.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4940 -103.8446 -93.0741 -2.9714 8.5095 3.7094

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