GENERAL INFO

Title: 000095265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 5 O 1
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: -772.565609526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9235 -7.3837 1.2259 13.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6310 -84.6489 -97.9792 17.9275 -1.0166 2.5730

JOB |

Energies

Energy Value Units
SCF Done: -772.565592867 Eh
Zero-point correction 0.191101 Eh
Thermal correction to Energy 0.204863 Eh
Thermal correction to Enthalpy 0.205807 Eh
Thermal correction to Gibbs Free Energy 0.149854 Eh
Sum of electronic and zero-point Energies -772.374492 Eh
Sum of electronic and thermal Energies -772.360730 Eh
Sum of electronic and thermal Enthalpies -772.359786 Eh
Sum of electronic and thermal Free Energies -772.415739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7913 7.6242 -0.8712 13.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6014 -86.6071 -97.6505 -19.1065 -0.1161 3.2113

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