GENERAL INFO

Title: 000271585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N5O2
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: -848.867927188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1474 1.4154 0.0422 6.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2217 -95.7027 -103.3073 -2.5762 0.8621 -3.1524

JOB |

Energies

Energy Value Units
SCF Done: -848.867927949 Eh
Zero-point correction 0.216725 Eh
Thermal correction to Energy 0.232656 Eh
Thermal correction to Enthalpy 0.233600 Eh
Thermal correction to Gibbs Free Energy 0.172989 Eh
Sum of electronic and zero-point Energies -848.651203 Eh
Sum of electronic and thermal Energies -848.635272 Eh
Sum of electronic and thermal Enthalpies -848.634328 Eh
Sum of electronic and thermal Free Energies -848.694939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1375 -1.3253 -0.6078 6.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1264 -94.5994 -104.3841 2.4118 0.3231 0.7187

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