GENERAL INFO

Title: 000236283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N7O2
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: -959.424905429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2988 0.9713 -2.1166 2.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6177 -117.4162 -112.2894 1.5584 0.3584 -5.4351

JOB |

Energies

Energy Value Units
SCF Done: -959.424910880 Eh
Zero-point correction 0.250094 Eh
Thermal correction to Energy 0.268596 Eh
Thermal correction to Enthalpy 0.269540 Eh
Thermal correction to Gibbs Free Energy 0.201565 Eh
Sum of electronic and zero-point Energies -959.174817 Eh
Sum of electronic and thermal Energies -959.156315 Eh
Sum of electronic and thermal Enthalpies -959.155371 Eh
Sum of electronic and thermal Free Energies -959.223346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2228 1.0244 -2.1011 2.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7569 -117.1517 -111.8270 1.6772 0.6216 -5.6577

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