GENERAL INFO

Title: 000002960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 5 O 2
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: -848.935632211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4333 8.3060 -0.6532 8.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3070 -88.3445 -107.5896 30.2201 -10.4966 1.8712

JOB |

Energies

Energy Value Units
SCF Done: -848.935633183 Eh
Zero-point correction 0.220087 Eh
Thermal correction to Energy 0.235264 Eh
Thermal correction to Enthalpy 0.236208 Eh
Thermal correction to Gibbs Free Energy 0.176967 Eh
Sum of electronic and zero-point Energies -848.715546 Eh
Sum of electronic and thermal Energies -848.700369 Eh
Sum of electronic and thermal Enthalpies -848.699425 Eh
Sum of electronic and thermal Free Energies -848.758667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4750 -8.3014 -0.5469 8.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4306 -89.7336 -107.3385 29.9910 9.8420 -2.4902

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