GENERAL INFO

Title: 000000596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 O 5
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: -890.049335784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3297 -5.2271 0.5131 5.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8834 -102.5944 -100.9290 -13.1594 12.0666 1.3707

JOB |

Energies

Energy Value Units
SCF Done: -890.049307787 Eh
Zero-point correction 0.230490 Eh
Thermal correction to Energy 0.246617 Eh
Thermal correction to Enthalpy 0.247561 Eh
Thermal correction to Gibbs Free Energy 0.186842 Eh
Sum of electronic and zero-point Energies -889.818818 Eh
Sum of electronic and thermal Energies -889.802691 Eh
Sum of electronic and thermal Enthalpies -889.801747 Eh
Sum of electronic and thermal Free Energies -889.862466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3750 -5.2300 0.4500 5.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6957 -102.4697 -101.8947 -13.9944 10.6862 2.3727

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