GENERAL INFO

Title: 000150562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -773.753744127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3575 -1.7664 0.2063 6.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4855 -92.6535 -101.7863 10.9697 -1.0818 -1.0354

JOB |

Energies

Energy Value Units
SCF Done: -773.753758528 Eh
Zero-point correction 0.211894 Eh
Thermal correction to Energy 0.226346 Eh
Thermal correction to Enthalpy 0.227290 Eh
Thermal correction to Gibbs Free Energy 0.170354 Eh
Sum of electronic and zero-point Energies -773.541864 Eh
Sum of electronic and thermal Energies -773.527413 Eh
Sum of electronic and thermal Enthalpies -773.526469 Eh
Sum of electronic and thermal Free Energies -773.583405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3412 -1.8361 0.0004 6.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2484 -92.9434 -101.9035 11.0233 0.0778 0.0006

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