GENERAL INFO

Title: 000130649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75561
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: -772.579822908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0181 -3.6519 0.0006 4.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4021 -114.7621 -92.5700 -2.0544 0.0012 -0.0208

JOB |

Energies

Energy Value Units
SCF Done: -772.579822082 Eh
Zero-point correction 0.191743 Eh
Thermal correction to Energy 0.204470 Eh
Thermal correction to Enthalpy 0.205414 Eh
Thermal correction to Gibbs Free Energy 0.152274 Eh
Sum of electronic and zero-point Energies -772.388079 Eh
Sum of electronic and thermal Energies -772.375352 Eh
Sum of electronic and thermal Enthalpies -772.374408 Eh
Sum of electronic and thermal Free Energies -772.427548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9962 3.6639 -0.0021 4.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7286 -114.6065 -92.5699 -2.1981 -0.0011 0.0370

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