GENERAL INFO

Title: 000154051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1116.28093565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4418 0.5939 -2.1645 4.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2220 -125.5277 -124.4101 -2.5113 -6.7089 -4.4673

JOB |

Energies

Energy Value Units
SCF Done: -1116.28088921 Eh
Zero-point correction 0.248014 Eh
Thermal correction to Energy 0.267031 Eh
Thermal correction to Enthalpy 0.267975 Eh
Thermal correction to Gibbs Free Energy 0.200072 Eh
Sum of electronic and zero-point Energies -1116.032875 Eh
Sum of electronic and thermal Energies -1116.013858 Eh
Sum of electronic and thermal Enthalpies -1116.012914 Eh
Sum of electronic and thermal Free Energies -1116.080818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7847 1.1593 1.1029 4.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6843 -127.6878 -121.7043 3.6722 -4.3331 3.0586

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