GENERAL INFO

Title: 000154502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97636
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: -775.784138668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0130 3.3039 0.9798 3.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3289 -84.0074 -83.3698 -13.0809 -3.5331 -4.7135

JOB |

Energies

Energy Value Units
SCF Done: -775.784203667 Eh
Zero-point correction 0.208744 Eh
Thermal correction to Energy 0.225012 Eh
Thermal correction to Enthalpy 0.225957 Eh
Thermal correction to Gibbs Free Energy 0.164016 Eh
Sum of electronic and zero-point Energies -775.575460 Eh
Sum of electronic and thermal Energies -775.559191 Eh
Sum of electronic and thermal Enthalpies -775.558247 Eh
Sum of electronic and thermal Free Energies -775.620188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1378 -1.7720 2.8667 3.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2686 -79.3596 -88.9024 -7.3013 10.5710 1.3204

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