GENERAL INFO

Title: 000256409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O8
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: -1190.27699976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7160 -0.9797 -2.9827 7.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0796 -148.8191 -127.0283 14.4081 2.5469 -5.1525

JOB |

Energies

Energy Value Units
SCF Done: -1190.27698640 Eh
Zero-point correction 0.227130 Eh
Thermal correction to Energy 0.248130 Eh
Thermal correction to Enthalpy 0.249075 Eh
Thermal correction to Gibbs Free Energy 0.174516 Eh
Sum of electronic and zero-point Energies -1190.049856 Eh
Sum of electronic and thermal Energies -1190.028856 Eh
Sum of electronic and thermal Enthalpies -1190.027912 Eh
Sum of electronic and thermal Free Energies -1190.102471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9141 0.9568 -2.4982 7.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8788 -148.1118 -127.6941 13.7749 -2.7855 7.0922

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