GENERAL INFO

Title: 000150000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -775.665606088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2410 4.1654 -0.5223 5.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4160 -91.9430 -87.8314 -8.1366 6.5002 6.2066

JOB |

Energies

Energy Value Units
SCF Done: -775.665652844 Eh
Zero-point correction 0.209120 Eh
Thermal correction to Energy 0.224997 Eh
Thermal correction to Enthalpy 0.225941 Eh
Thermal correction to Gibbs Free Energy 0.162529 Eh
Sum of electronic and zero-point Energies -775.456533 Eh
Sum of electronic and thermal Energies -775.440656 Eh
Sum of electronic and thermal Enthalpies -775.439712 Eh
Sum of electronic and thermal Free Energies -775.503124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3785 -3.9590 1.0213 5.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5358 -96.4689 -83.2634 -10.2938 -0.7206 -1.1943

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