GENERAL INFO

Title: 000256342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N7O2
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: -957.063348334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0377 3.8469 0.5447 5.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2603 -116.6096 -117.9517 -51.5169 1.4214 0.7474

JOB |

Energies

Energy Value Units
SCF Done: -957.063340569 Eh
Zero-point correction 0.205408 Eh
Thermal correction to Energy 0.222110 Eh
Thermal correction to Enthalpy 0.223054 Eh
Thermal correction to Gibbs Free Energy 0.158893 Eh
Sum of electronic and zero-point Energies -956.857932 Eh
Sum of electronic and thermal Energies -956.841231 Eh
Sum of electronic and thermal Enthalpies -956.840287 Eh
Sum of electronic and thermal Free Energies -956.904448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0101 -3.8926 0.4074 5.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7330 -117.1840 -117.9447 -51.4345 -3.7384 -0.3591

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