GENERAL INFO

Title: 000186319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -774.001021360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8823 -1.9641 -2.5863 3.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3066 -111.4279 -96.0777 11.9659 -5.8086 -1.8212

JOB |

Energies

Energy Value Units
SCF Done: -774.001015969 Eh
Zero-point correction 0.228549 Eh
Thermal correction to Energy 0.244026 Eh
Thermal correction to Enthalpy 0.244970 Eh
Thermal correction to Gibbs Free Energy 0.184410 Eh
Sum of electronic and zero-point Energies -773.772467 Eh
Sum of electronic and thermal Energies -773.756990 Eh
Sum of electronic and thermal Enthalpies -773.756046 Eh
Sum of electronic and thermal Free Energies -773.816606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8639 -2.0405 2.5331 3.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2309 -111.9211 -95.9178 -11.5863 -5.5304 1.2776

Report data Creative Commons License
This HTML file Creative Commons License