GENERAL INFO

Title: 000272662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N7O3
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: -1033.48574072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2637 1.6870 0.1247 3.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4490 -109.2220 -126.0344 -12.6078 -0.0845 0.5674

JOB |

Energies

Energy Value Units
SCF Done: -1033.48573339 Eh
Zero-point correction 0.232260 Eh
Thermal correction to Energy 0.250283 Eh
Thermal correction to Enthalpy 0.251228 Eh
Thermal correction to Gibbs Free Energy 0.185081 Eh
Sum of electronic and zero-point Energies -1033.253473 Eh
Sum of electronic and thermal Energies -1033.235450 Eh
Sum of electronic and thermal Enthalpies -1033.234506 Eh
Sum of electronic and thermal Free Energies -1033.300652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2282 -1.7584 -0.0077 3.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8061 -109.7082 -126.0577 12.1141 0.0186 -0.0210

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