GENERAL INFO

Title: 000097627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 5 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: -1036.28929653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5194 1.0028 0.2081 1.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3575 -105.9033 -121.0359 3.2616 -5.3885 -3.6140

JOB |

Energies

Energy Value Units
SCF Done: -1036.28928686 Eh
Zero-point correction 0.225127 Eh
Thermal correction to Energy 0.242512 Eh
Thermal correction to Enthalpy 0.243456 Eh
Thermal correction to Gibbs Free Energy 0.178350 Eh
Sum of electronic and zero-point Energies -1036.064160 Eh
Sum of electronic and thermal Energies -1036.046775 Eh
Sum of electronic and thermal Enthalpies -1036.045831 Eh
Sum of electronic and thermal Free Energies -1036.110937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5407 0.9942 0.1941 1.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2854 -106.1687 -121.0069 3.0516 -5.5049 -3.8125

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