GENERAL INFO

Title: 000210791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N4O3
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: -872.399582380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9040 -3.2939 -1.1003 3.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3517 -105.3573 -108.2749 -8.1004 -7.3750 -3.5703

JOB |

Energies

Energy Value Units
SCF Done: -872.399597263 Eh
Zero-point correction 0.272474 Eh
Thermal correction to Energy 0.290215 Eh
Thermal correction to Enthalpy 0.291159 Eh
Thermal correction to Gibbs Free Energy 0.226881 Eh
Sum of electronic and zero-point Energies -872.127124 Eh
Sum of electronic and thermal Energies -872.109382 Eh
Sum of electronic and thermal Enthalpies -872.108438 Eh
Sum of electronic and thermal Free Energies -872.172716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7153 -3.2301 1.3897 3.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7873 -104.2995 -108.2341 6.6559 -7.6232 2.7351

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