GENERAL INFO

Title: 000006175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3832
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: -890.052104612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6425 -7.1123 -3.0102 8.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6891 -97.3817 -101.1725 -7.6540 7.6431 10.3423

JOB |

Energies

Energy Value Units
SCF Done: -890.052103033 Eh
Zero-point correction 0.230895 Eh
Thermal correction to Energy 0.246623 Eh
Thermal correction to Enthalpy 0.247567 Eh
Thermal correction to Gibbs Free Energy 0.187714 Eh
Sum of electronic and zero-point Energies -889.821208 Eh
Sum of electronic and thermal Energies -889.805480 Eh
Sum of electronic and thermal Enthalpies -889.804536 Eh
Sum of electronic and thermal Free Energies -889.864389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3429 6.8001 3.0349 8.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5906 -100.1689 -100.3260 7.6826 -7.3571 9.9085

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