GENERAL INFO

Title: 000107878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 O 7
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: -1117.62283239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5446 -3.3915 5.1783 6.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5775 -120.2041 -128.0077 5.9485 -2.8504 -3.9076

JOB |

Energies

Energy Value Units
SCF Done: -1117.62283984 Eh
Zero-point correction 0.275350 Eh
Thermal correction to Energy 0.292823 Eh
Thermal correction to Enthalpy 0.293768 Eh
Thermal correction to Gibbs Free Energy 0.233197 Eh
Sum of electronic and zero-point Energies -1117.347490 Eh
Sum of electronic and thermal Energies -1117.330016 Eh
Sum of electronic and thermal Enthalpies -1117.329072 Eh
Sum of electronic and thermal Free Energies -1117.389643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5811 -3.2915 5.2387 6.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0292 -120.0925 -128.8007 6.4532 -2.9008 -3.5705

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