GENERAL INFO

Title: 000211394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O6
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: -1117.25906759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0354 1.7320 -1.3729 4.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0392 -133.9581 -132.0101 -18.4958 -0.6748 -3.8216

JOB |

Energies

Energy Value Units
SCF Done: -1117.25899150 Eh
Zero-point correction 0.255222 Eh
Thermal correction to Energy 0.275150 Eh
Thermal correction to Enthalpy 0.276094 Eh
Thermal correction to Gibbs Free Energy 0.204042 Eh
Sum of electronic and zero-point Energies -1117.003770 Eh
Sum of electronic and thermal Energies -1116.983841 Eh
Sum of electronic and thermal Enthalpies -1116.982897 Eh
Sum of electronic and thermal Free Energies -1117.054949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1477 -1.0266 -1.7071 4.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2822 -126.7524 -132.2763 -18.9867 1.5086 1.9169

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